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

• ChemBase ID: 617208
• Molecular Formular: C32H38ClFN4O2
• Molecular Mass: 565.1211232
• Monoisotopic Mass: 564.26673238
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cc(Cl)ccc2)CCC(=O)Nc2ccc(F)cc2)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)[C@@H]1CCN(C[C@@H]1CCC(=O)Nc1ccc(cc1)F)Cc1cccc(c1)Cl
• InChI: InChI=1S/C32H38ClFN4O2/c1-40-31-8-3-2-7-30(31)38-19-17-37(18-20-38)29-15-16-36(22-24-5-4-6-26(33)21-24)23-25(29)9-14-32(39)35-28-12-10-27(34)11-13-28/h2-8,10-13,21,25,29H,9,14-20,22-23H2,1H3,(H,35,39)/t25-,29+/m0/s1
• InChIKey: ZKSLDPHYHYJHQL-ABYGYWHVSA-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-(4-fluorophenyl)propanamide
• IUPAC Traditional name: 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]-N-(4-fluorophenyl)propanamide
• Synonyms: 3-{(3S*,4R*)-1-(3-chlorobenzyl)-4-[4-(2-methoxyphenyl)-1-piperazinyl]-3-piperidinyl}-N-(4-fluorophenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.460331
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.769541
• LogD (pH = 7.4): 4.3024993
• Log P: 5.751285
• Molar Refractivity: 161.6459 cm^3
• Polarizability: 61.418694 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: 5.23
• LOG S: -6.67
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 8