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

• ChemBase编号: 444004
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: [C@@H]1(C(=O)NCC(C)C)C[C@H](COc2cc3c(cc2)CCC3)CNC1
• Canonical SMILES: CC(CNC(=O)[C@H]1CNC[C@H](C1)COc1ccc2c(c1)CCC2)C
• InChI: InChI=1S/C20H30N2O2/c1-14(2)10-22-20(23)18-8-15(11-21-12-18)13-24-19-7-6-16-4-3-5-17(16)9-19/h6-7,9,14-15,18,21H,3-5,8,10-13H2,1-2H3,(H,22,23)/t15-,18+/m0/s1
• InChIKey: CXFYWVCPLKFANB-MAUKXSAKSA-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-methylpropyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide
• 别名: (3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-N-isobutyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.752606
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.14478679
• LogD (pH = 7.4): 1.0397265
• Log P: 3.0088644
• 摩尔折射率: 96.827 cm^3
• 极化性: 37.90996 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.75
• LOG S: -4.03
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 5