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

• ChemBase编号: 722817
• 分子式: C33H40N2O5
• 平均质量: 544.6811
• 单一同位素质量: 544.29372239
• SMILES: [C@H]1(C(=O)NCc2c(OC)cccc2)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)NCc1ccccc1OC
• InChI: InChI=1S/C33H40N2O5/c1-37-30-10-5-4-7-27(30)18-34-33(36)28-15-24(22-40-29-13-12-25-8-6-9-26(25)17-29)20-35(21-28)19-23-11-14-31(38-2)32(16-23)39-3/h4-5,7,10-14,16-17,24,28H,6,8-9,15,18-22H2,1-3H3,(H,34,36)/t24-,28+/m0/s1
• InChIKey: VYMWKYUAUSBMQB-RBJSKKJNSA-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-methoxyphenyl)methyl]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-methoxyphenyl)methyl]piperidine-3-carboxamide
• 别名: (3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-1-(3,4-dimethoxybenzyl)-N-(2-methoxybenzyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.033216
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2740695
• LogD (pH = 7.4): 4.0303345
• Log P: 5.1235414
• 摩尔折射率: 156.9923 cm^3
• 极化性: 60.963432 Å^3
• 极化表面积: 69.26 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: 6
• 质子供体: 1
• Log P: 5.72
• LOG S: -5.3
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 8