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

• ChemBase编号: 677088
• 分子式: C31H36N2O2
• 平均质量: 468.62974
• 单一同位素质量: 468.2776784
• SMILES: [C@H]1(C(=O)NCCc2ccccc2)CN(C[C@H](C1)COc1cc2c(cc1)CCC2)Cc1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](COc2ccc3c(c2)CCC3)CN(C1)Cc1ccccc1)NCCc1ccccc1
• InChI: InChI=1S/C31H36N2O2/c34-31(32-17-16-24-8-3-1-4-9-24)29-18-26(21-33(22-29)20-25-10-5-2-6-11-25)23-35-30-15-14-27-12-7-13-28(27)19-30/h1-6,8-11,14-15,19,26,29H,7,12-13,16-18,20-23H2,(H,32,34)/t26-,29+/m0/s1
• InChIKey: VEBQUWMSBUNPAS-LITSAYRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.761201
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6377103
• LogD (pH = 7.4): 4.1823044
• Log P: 5.8852167
• 摩尔折射率: 142.3577 cm^3
• 极化性: 55.300438 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 6.31
• LOG S: -6.62
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9