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

• ChemBase编号: 838697
• 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(C(=O)C1CN(CC(=O)N)CCC1)C2)C
• Canonical SMILES: CNC(=O)c1cc2c(n1C)CN(CC2)C(=O)C1CCCN(C1)CC(=O)N
• InChI: InChI=1S/C18H27N5O3/c1-20-17(25)14-8-12-5-7-23(10-15(12)21(14)2)18(26)13-4-3-6-22(9-13)11-16(19)24/h8,13H,3-7,9-11H2,1-2H3,(H2,19,24)(H,20,25)
• InChIKey: BPHGAWNULOCRLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(carbamoylmethyl)piperidine-3-carbonyl]-N,1-dimethyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• IUPAC传统名: 6-[1-(carbamoylmethyl)piperidine-3-carbonyl]-N,1-dimethyl-4H,5H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• 别名: 6-{[1-(2-amino-2-oxoethyl)-3-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: 15.359768
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3320005
• LogD (pH = 7.4): -1.6731557
• Log P: -1.2871218
• 摩尔折射率: 99.0462 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: -0.49
• LOG S: -2.73
• 极化表面积: 100.67 Å^2
• 可自由旋转的化学键: 4