6-(1-ethyl-6-oxopiperidine-3-carbonyl)-1-methyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide

• ChemBase编号: 391379
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: n1(c2c(cc1C(=O)N)CCN(C(=O)C1CN(C(=O)CC1)CC)C2)C
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)N1CCc2c(C1)n(C)c(c2)C(=O)N
• InChI: InChI=1S/C17H24N4O3/c1-3-20-9-12(4-5-15(20)22)17(24)21-7-6-11-8-13(16(18)23)19(2)14(11)10-21/h8,12H,3-7,9-10H2,1-2H3,(H2,18,23)
• InChIKey: VARQNPPIYCIVNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-ethyl-6-oxopiperidine-3-carbonyl)-1-methyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• IUPAC传统名: 6-(1-ethyl-6-oxopiperidine-3-carbonyl)-1-methyl-4H,5H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• 别名: 6-[(1-ethyl-6-oxo-3-piperidinyl)carbonyl]-1-methyl-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.119279
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.77693135
• LogD (pH = 7.4): -0.77693075
• Log P: -0.77693075
• 摩尔折射率: 90.6168 cm^3
• 极化性: 33.901653 Å^3
• 极化表面积: 88.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.01
• LOG S: -2.92
• 极化表面积: 88.64 Å^2
• 可自由旋转的化学键: 3