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

• ChemBase ID: 344030
• Molecular Formular: C33H40ClFN4O2
• Molecular Mass: 579.1477032
• Monoisotopic Mass: 578.28238244
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cc(Cl)ccc2)CCC(=O)NCc2cc(F)ccc2)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)[C@@H]1CCN(C[C@@H]1CCC(=O)NCc1cccc(c1)F)Cc1cccc(c1)Cl
• InChI: InChI=1S/C33H40ClFN4O2/c1-41-32-11-3-2-10-31(32)39-18-16-38(17-19-39)30-14-15-37(23-26-7-4-8-28(34)20-26)24-27(30)12-13-33(40)36-22-25-6-5-9-29(35)21-25/h2-11,20-21,27,30H,12-19,22-24H2,1H3,(H,36,40)/t27-,30+/m0/s1
• InChIKey: YCBXYLXFEVWMGD-BHBYDHKZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 4.009404
• Log P: 5.4581895
• Molar Refractivity: 164.7001 cm^3
• Polarizability: 63.268425 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false
• Acid pKa: 14.785545
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4764456

供应商提供(Chembridge)

• Log P: 4.76
• LOG S: -6.35
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 9
• H Acceptors: 4
• H Donor: 1