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

• ChemBase编号: 571869
• 分子式: C24H30N2O2
• 平均质量: 378.5072
• 单一同位素质量: 378.23072821
• SMILES: [C@@H]1(C(=O)NCCc2ccccc2)C[C@H](COc2cc3c(cc2)CCC3)CNC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)COc1ccc2c(c1)CCC2)NCCc1ccccc1
• InChI: InChI=1S/C24H30N2O2/c27-24(26-12-11-18-5-2-1-3-6-18)22-13-19(15-25-16-22)17-28-23-10-9-20-7-4-8-21(20)14-23/h1-3,5-6,9-10,14,19,22,25H,4,7-8,11-13,15-17H2,(H,26,27)/t19-,22+/m0/s1
• InChIKey: ASHWNCRNKYYDGP-SIKLNZKXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.705674
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6240444
• LogD (pH = 7.4): 1.8085577
• Log P: 3.7776954
• 摩尔折射率: 112.4504 cm^3
• 极化性: 43.834152 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.39
• LOG S: -5.3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 7