(3S,5R)-N3-[(3,4-dimethoxyphenyl)methyl]-N5-(4-fluorophenyl)-1-(1H-indol-3-ylmethyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 494885
• 分子式: C31H33FN4O4
• 平均质量: 544.6165232
• 单一同位素质量: 544.24858378
• SMILES: c1(c[nH]c2c1cccc2)CN1C[C@H](C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCc2cc(c(cc2)OC)OC)C1
• Canonical SMILES: COc1cc(CNC(=O)[C@@H]2CN(C[C@@H](C2)C(=O)Nc2ccc(cc2)F)Cc2c[nH]c3c2cccc3)ccc1OC
• InChI: InChI=1S/C31H33FN4O4/c1-39-28-12-7-20(13-29(28)40-2)15-34-30(37)21-14-22(31(38)35-25-10-8-24(32)9-11-25)18-36(17-21)19-23-16-33-27-6-4-3-5-26(23)27/h3-13,16,21-22,33H,14-15,17-19H2,1-2H3,(H,34,37)(H,35,38)/t21-,22+/m0/s1
• InChIKey: DEKQTKHDSVPZHB-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-N3-[(3,4-dimethoxyphenyl)methyl]-N5-(4-fluorophenyl)-1-(1H-indol-3-ylmethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3S,5R)-N3-[(3,4-dimethoxyphenyl)methyl]-N5-(4-fluorophenyl)-1-(1H-indol-3-ylmethyl)piperidine-3,5-dicarboxamide
• 别名: (3S,5R)-N-(3,4-dimethoxybenzyl)-N'-(4-fluorophenyl)-1-(1H-indol-3-ylmethyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.142822
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.6375085
• LogD (pH = 7.4): 1.9186202
• Log P: 4.0239425
• 摩尔折射率: 152.7526 cm^3
• 极化性: 59.17474 Å^3
• 极化表面积: 95.69 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: 5
• 质子供体: 3
• Log P: 5.21
• LOG S: -4.98
• 极化表面积: 95.69 Å^2
• 可自由旋转的化学键: 7