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

• ChemBase编号: 696935
• 分子式: C33H39N3O5
• 平均质量: 557.67986
• 单一同位素质量: 557.28897136
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCCOc2ccccc2)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)NCCOc1ccccc1
• InChI: InChI=1S/C33H39N3O5/c1-39-30-14-11-23(17-31(30)40-2)20-36-21-26(32(37)34-15-16-41-29-9-4-3-5-10-29)18-27(22-36)33(38)35-28-13-12-24-7-6-8-25(24)19-28/h3-5,9-14,17,19,26-27H,6-8,15-16,18,20-22H2,1-2H3,(H,34,37)(H,35,38)/t26-,27+/m0/s1
• InChIKey: NNAJPRZXAYOUOO-RRPNLBNLSA-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-phenoxyethyl)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-phenoxyethyl)piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-(3,4-dimethoxybenzyl)-N'-(2-phenoxyethyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.224127
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7767385
• LogD (pH = 7.4): 3.5140357
• Log P: 4.7097406
• 摩尔折射率: 160.2705 cm^3
• 极化性: 61.48653 Å^3
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 6.23
• LOG S: -4.95
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 9