(3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 545842
• 分子式: C33H40N2O4
• 平均质量: 528.6817
• 单一同位素质量: 528.29880777
• SMILES: [C@H]1(C(=O)NCCc2ccccc2)CN(C[C@H](C1)COc1cc2c(cc1)CCC2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C[C@@H](COc2ccc3c(c2)CCC3)C[C@H](C1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C33H40N2O4/c1-37-31-14-11-25(18-32(31)38-2)20-35-21-26(23-39-30-13-12-27-9-6-10-28(27)19-30)17-29(22-35)33(36)34-16-15-24-7-4-3-5-8-24/h3-5,7-8,11-14,18-19,26,29H,6,9-10,15-17,20-23H2,1-2H3,(H,34,36)/t26-,29+/m0/s1
• InChIKey: QQQYMCIVVYBTSP-LITSAYRRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenylethyl)piperidine-3-carboxamide
• 别名: (3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-1-(3,4-dimethoxybenzyl)-N-(2-phenylethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.346696
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.71251
• LogD (pH = 7.4): 4.4673214
• Log P: 5.569874
• 摩尔折射率: 155.2841 cm^3
• 极化性: 60.29909 Å^3
• 极化表面积: 60.03 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: 5
• 质子供体: 1
• Log P: 6.36
• LOG S: -6.04
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 9