(3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-1-[(3,4-dimethoxyphenyl)methyl]-N5-[(4-fluorophenyl)methyl]piperidine-3,5-dicarboxamide

• ChemBase编号: 498261
• 分子式: C32H36FN3O4
• 平均质量: 545.6443432
• 单一同位素质量: 545.26898487
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCc2ccc(F)cc2)CN(C1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CN1C[C@H](C[C@H](C1)C(=O)Nc1ccc2c(c1)CCC2)C(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C32H36FN3O4/c1-39-29-13-8-22(14-30(29)40-2)18-36-19-25(31(37)34-17-21-6-10-27(33)11-7-21)15-26(20-36)32(38)35-28-12-9-23-4-3-5-24(23)16-28/h6-14,16,25-26H,3-5,15,17-20H2,1-2H3,(H,34,37)(H,35,38)/t25-,26+/m0/s1
• InChIKey: ZWCIVKQHLKOFMW-IZZNHLLZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-1-[(3,4-dimethoxyphenyl)methyl]-N5-[(4-fluorophenyl)methyl]piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-1-[(3,4-dimethoxyphenyl)methyl]-N5-[(4-fluorophenyl)methyl]piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-(3,4-dimethoxybenzyl)-N'-(4-fluorobenzyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.094004
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9875245
• LogD (pH = 7.4): 3.7212896
• Log P: 4.932866
• 摩尔折射率: 154.5473 cm^3
• 极化性: 58.62095 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 5.98
• LOG S: -5.38
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7