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

• ChemBase编号: 617208
• 分子式: C32H38ClFN4O2
• 平均质量: 565.1211232
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]-N-(4-fluorophenyl)propanamide
• IUPAC传统名: 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]-N-(4-fluorophenyl)propanamide
• 别名: 3-{(3S*,4R*)-1-(3-chlorobenzyl)-4-[4-(2-methoxyphenyl)-1-piperazinyl]-3-piperidinyl}-N-(4-fluorophenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.460331
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.769541
• LogD (pH = 7.4): 4.3024993
• Log P: 5.751285
• 摩尔折射率: 161.6459 cm^3
• 极化性: 61.418694 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.23
• LOG S: -6.67
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 8