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

• ChemBase编号: 674646
• 分子式: C31H43N3O5
• 平均质量: 537.69022
• 单一同位素质量: 537.32027149
• SMILES: [C@H]1(C(=O)NCCN2CCOCC2)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)NCCN1CCOCC1
• InChI: InChI=1S/C31H43N3O5/c1-36-29-9-6-23(17-30(29)37-2)19-34-20-24(22-39-28-8-7-25-4-3-5-26(25)18-28)16-27(21-34)31(35)32-10-11-33-12-14-38-15-13-33/h6-9,17-18,24,27H,3-5,10-16,19-22H2,1-2H3,(H,32,35)/t24-,27+/m0/s1
• InChIKey: YELCIKNYKSAWSX-RPLLCQBOSA-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-(morpholin-4-yl)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-(morpholin-4-yl)ethyl]piperidine-3-carboxamide
• 别名: (3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-1-(3,4-dimethoxybenzyl)-N-[2-(4-morpholinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.2656145
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.20202443
• LogD (pH = 7.4): 2.2328134
• Log P: 3.3568838
• 摩尔折射率: 153.0101 cm^3
• 极化性: 59.55186 Å^3
• 极化表面积: 72.5 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: 7
• 质子供体: 1
• Log P: 4.87
• LOG S: -2.96
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 9