N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-1-(oxolane-2-carbonyl)piperidine-4-carboxamide

• ChemBase编号: 527099
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)C1CCN(C(=O)C2OCCC2)CC1)C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCO1)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C22H29N3O3/c1-14-15(2)24-19-6-5-16(12-18(14)19)13-23-21(26)17-7-9-25(10-8-17)22(27)20-4-3-11-28-20/h5-6,12,17,20,24H,3-4,7-11,13H2,1-2H3,(H,23,26)
• InChIKey: UYWDNESCXUVFRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-1-(oxolane-2-carbonyl)piperidine-4-carboxamide
• IUPAC传统名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-1-(oxolane-2-carbonyl)piperidine-4-carboxamide
• 别名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-1-(tetrahydrofuran-2-ylcarbonyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.721483
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8867579
• LogD (pH = 7.4): 1.886758
• Log P: 1.886758
• 摩尔折射率: 108.9898 cm^3
• 极化性: 42.79977 Å^3
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.26
• LOG S: -3.07
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 4