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

• ChemBase编号: 496820
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n1(c2c(cc1C(=O)N)CCN(C2)C(=O)C1CCN(C(=O)C2CCC2)CC1)C
• Canonical SMILES: O=C(N1CCc2c(C1)n(C)c(c2)C(=O)N)C1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C20H28N4O3/c1-22-16(18(21)25)11-15-7-10-24(12-17(15)22)20(27)14-5-8-23(9-6-14)19(26)13-3-2-4-13/h11,13-14H,2-10,12H2,1H3,(H2,21,25)
• InChIKey: GMUKBTNHZGRJLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-cyclobutanecarbonylpiperidine-4-carbonyl)-1-methyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• IUPAC传统名: 6-(1-cyclobutanecarbonylpiperidine-4-carbonyl)-1-methyl-4H,5H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• 别名: 6-{[1-(cyclobutylcarbonyl)-4-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): 0.11351221
• LogD (pH = 7.4): 0.113513194
• Log P: 0.113513194
• 摩尔折射率: 102.6681 cm^3
• 极化性: 38.683056 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: 0.78
• LOG S: -2.58
• 极化表面积: 88.64 Å^2
• 可自由旋转的化学键: 3