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

• ChemBase编号: 490045
• 分子式: C29H41N3O4
• 平均质量: 495.65354
• 单一同位素质量: 495.30970681
• SMILES: [C@H]1(C(=O)NCCN(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)NCCN(C)C
• InChI: InChI=1S/C29H41N3O4/c1-31(2)13-12-30-29(33)25-14-22(20-36-26-10-9-23-6-5-7-24(23)16-26)18-32(19-25)17-21-8-11-27(34-3)28(15-21)35-4/h8-11,15-16,22,25H,5-7,12-14,17-20H2,1-4H3,(H,30,33)/t22-,25+/m0/s1
• InChIKey: HOTCIGNPIZYVRO-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-(dimethylamino)ethyl]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-(dimethylamino)ethyl]piperidine-3-carboxamide
• 别名: (3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-1-(3,4-dimethoxybenzyl)-N-[2-(dimethylamino)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.31004
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.170122
• LogD (pH = 7.4): 1.3331842
• Log P: 3.5753841
• 摩尔折射率: 143.9356 cm^3
• 极化性: 55.905308 Å^3
• 极化表面积: 63.27 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: 6
• 质子供体: 1
• Log P: 4.91
• LOG S: -3.18
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 8