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

• ChemBase ID: 559930
• Molecular Formular: C32H38ClFN4O2
• Molecular Mass: 565.1211232
• Monoisotopic Mass: 564.26673238
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccc(Cl)cc2)CCC(=O)Nc2c(OC)cccc2)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COc1ccccc1NC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C32H38ClFN4O2/c1-40-31-9-5-3-7-28(31)35-32(39)15-12-25-23-36(22-24-10-13-26(33)14-11-24)17-16-29(25)37-18-20-38(21-19-37)30-8-4-2-6-27(30)34/h2-11,13-14,25,29H,12,15-23H2,1H3,(H,35,39)/t25-,29+/m0/s1
• InChIKey: SIDXQRGOTBUCIB-ABYGYWHVSA-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-methoxyphenyl)propanamide
• IUPAC Traditional name: 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(2-methoxyphenyl)propanamide
• Synonyms: 3-{(3S*,4R*)-1-(4-chlorobenzyl)-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinyl}-N-(2-methoxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.493318
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9701227
• LogD (pH = 7.4): 4.4555264
• Log P: 5.751285
• Molar Refractivity: 161.6459 cm^3
• Polarizability: 61.41998 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.35
• LOG S: -6.84
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 8