3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-[2-(2-methoxyphenyl)ethyl]propanamide

• ChemBase ID: 570078
• Molecular Formular: C34H42ClFN4O2
• Molecular Mass: 593.1742832
• Monoisotopic Mass: 592.2980325
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccc(Cl)cc2)CCC(=O)NCCc2c(OC)cccc2)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COc1ccccc1CCNC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C34H42ClFN4O2/c1-42-33-9-5-2-6-27(33)16-18-37-34(41)15-12-28-25-38(24-26-10-13-29(35)14-11-26)19-17-31(28)39-20-22-40(23-21-39)32-8-4-3-7-30(32)36/h2-11,13-14,28,31H,12,15-25H2,1H3,(H,37,41)/t28-,31+/m0/s1
• InChIKey: PXDHGVCFIXPMTN-QCENPCRXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-[2-(2-methoxyphenyl)ethyl]propanamide
• IUPAC Traditional name: 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-[2-(2-methoxyphenyl)ethyl]propanamide
• Synonyms: 3-{(3S*,4R*)-1-(4-chlorobenzyl)-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinyl}-N-[2-(2-methoxyphenyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.734668
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9656875
• LogD (pH = 7.4): 4.451094
• Log P: 5.746851
• Molar Refractivity: 169.4551 cm^3
• Polarizability: 65.11139 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.64
• LOG S: -6.59
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 10