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

• ChemBase编号: 642531
• 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)NCCCC)CN(C[C@H](C1)COc1cc2c(cc1)CCC2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: CCCCNC(=O)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)CN(C1)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C29H40N2O4/c1-4-5-13-30-29(32)25-14-22(20-35-26-11-10-23-7-6-8-24(23)16-26)18-31(19-25)17-21-9-12-27(33-2)28(15-21)34-3/h9-12,15-16,22,25H,4-8,13-14,17-20H2,1-3H3,(H,30,32)/t22-,25+/m0/s1
• InChIKey: NIBJVFRHJNVWAV-WIOPSUGQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.345904
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0232747
• LogD (pH = 7.4): 3.7780862
• Log P: 4.8806386
• 摩尔折射率: 139.7901 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: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.46
• LOG S: -4.99
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7