3-{2-carbamoyl-1-methyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-6-carbonyl}piperidine-1-carboxamide

• ChemBase编号: 439123
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: n1(c2c(cc1C(=O)N)CCN(C(=O)C1CN(C(=O)N)CCC1)C2)C
• Canonical SMILES: O=C(N1CCc2c(C1)n(C)c(c2)C(=O)N)C1CCCN(C1)C(=O)N
• InChI: InChI=1S/C16H23N5O3/c1-19-12(14(17)22)7-10-4-6-20(9-13(10)19)15(23)11-3-2-5-21(8-11)16(18)24/h7,11H,2-6,8-9H2,1H3,(H2,17,22)(H2,18,24)
• InChIKey: UXYSDMRNXGSYRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-carbamoyl-1-methyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-6-carbonyl}piperidine-1-carboxamide
• IUPAC传统名: 3-{2-carbamoyl-1-methyl-4H,5H,7H-pyrrolo[2,3-c]pyridine-6-carbonyl}piperidine-1-carboxamide
• 别名: 6-{[1-(aminocarbonyl)-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: 14.9710865
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2884903
• LogD (pH = 7.4): -1.2884898
• Log P: -1.2884898
• 摩尔折射率: 89.1906 cm^3
• 极化性: 33.22772 Å^3
• 极化表面积: 114.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -1.35
• LOG S: -1.79
• 极化表面积: 114.66 Å^2
• 可自由旋转的化学键: 2