N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 560283
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: c1([nH]c2c(c1C)cccc2)CN(C(=O)C1CN(C(=O)CC1)CCN1CCOCC1)C
• Canonical SMILES: O=C(N(Cc1[nH]c2c(c1C)cccc2)C)C1CCC(=O)N(C1)CCN1CCOCC1
• InChI: InChI=1S/C23H32N4O3/c1-17-19-5-3-4-6-20(19)24-21(17)16-25(2)23(29)18-7-8-22(28)27(15-18)10-9-26-11-13-30-14-12-26/h3-6,18,24H,7-16H2,1-2H3
• InChIKey: BHXSERJGSGMNMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]-1-[2-(4-morpholinyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.756508
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2846435
• LogD (pH = 7.4): 1.1298507
• Log P: 1.1644986
• 摩尔折射率: 117.1685 cm^3
• 极化性: 46.25009 Å^3
• 极化表面积: 68.88 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: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -2.16
• 极化表面积: 68.88 Å^2
• 可自由旋转的化学键: 6