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

• ChemBase编号: 500204
• 分子式: C35H40N4O4
• 平均质量: 580.7165
• 单一同位素质量: 580.30495578
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCCc2c[nH]c3c2cccc3)CN(C1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C[C@H](C[C@H](C1)C(=O)Nc1ccc2c(c1)CCC2)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C35H40N4O4/c1-42-32-13-10-23(16-33(32)43-2)20-39-21-27(34(40)36-15-14-26-19-37-31-9-4-3-8-30(26)31)17-28(22-39)35(41)38-29-12-11-24-6-5-7-25(24)18-29/h3-4,8-13,16,18-19,27-28,37H,5-7,14-15,17,20-22H2,1-2H3,(H,36,40)(H,38,41)/t27-,28+/m0/s1
• InChIKey: LKFLRVNEZBCEAP-WUFINQPMSA-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-[2-(1H-indol-3-yl)ethyl]piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-1-[(3,4-dimethoxyphenyl)methyl]-N5-[2-(1H-indol-3-yl)ethyl]piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-(3,4-dimethoxybenzyl)-N'-[2-(1H-indol-3-yl)ethyl]-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.244677
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.244585
• LogD (pH = 7.4): 3.981882
• Log P: 5.1775875
• 摩尔折射率: 170.1724 cm^3
• 极化性: 66.0225 Å^3
• 极化表面积: 95.69 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 6.09
• LOG S: -6.01
• 极化表面积: 95.69 Å^2
• 可自由旋转的化学键: 8