6-[1-(carbamoylmethyl)piperidine-4-carbonyl]-N,1-dimethyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide

• ChemBase编号: 758914
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: n1(c2c(cc1C(=O)NC)CCN(C2)C(=O)C1CCN(CC(=O)N)CC1)C
• Canonical SMILES: CNC(=O)c1cc2c(n1C)CN(CC2)C(=O)C1CCN(CC1)CC(=O)N
• InChI: InChI=1S/C18H27N5O3/c1-20-17(25)14-9-13-5-8-23(10-15(13)21(14)2)18(26)12-3-6-22(7-4-12)11-16(19)24/h9,12H,3-8,10-11H2,1-2H3,(H2,19,24)(H,20,25)
• InChIKey: PCHRZGGLLXKUJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(carbamoylmethyl)piperidine-4-carbonyl]-N,1-dimethyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• IUPAC传统名: 6-[1-(carbamoylmethyl)piperidine-4-carbonyl]-N,1-dimethyl-4H,5H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• 别名: 6-{[1-(2-amino-2-oxoethyl)-4-piperidinyl]carbonyl}-N,1-dimethyl-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.376822
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.173797
• LogD (pH = 7.4): -1.667251
• Log P: -1.4430293
• 摩尔折射率: 99.2002 cm^3
• 极化性: 37.263184 Å^3
• 极化表面积: 100.67 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: 4
• 质子供体: 2
• Log P: -0.7
• LOG S: -2.55
• 极化表面积: 100.67 Å^2
• 可自由旋转的化学键: 4