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

• ChemBase编号: 683051
• 分子式: C29H40N2O4
• 平均质量: 480.6389
• 单一同位素质量: 480.29880777
• SMILES: [C@H]1(C(=O)NCC(C)C)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)NCC(C)C
• InChI: InChI=1S/C29H40N2O4/c1-20(2)15-30-29(32)25-12-22(19-35-26-10-9-23-6-5-7-24(23)14-26)17-31(18-25)16-21-8-11-27(33-3)28(13-21)34-4/h8-11,13-14,20,22,25H,5-7,12,15-19H2,1-4H3,(H,30,32)/t22-,25+/m0/s1
• InChIKey: SSFKWMOIBQOFIO-WIOPSUGQSA-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-methylpropyl)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-methylpropyl)piperidine-3-carboxamide
• 别名: (3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-1-(3,4-dimethoxybenzyl)-N-isobutyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.336023
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9436787
• LogD (pH = 7.4): 3.6984904
• Log P: 4.801043
• 摩尔折射率: 139.6607 cm^3
• 极化性: 54.378937 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.72
• LOG S: -4.76
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7