1-(2-{2-carbamoyl-1-methyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridin-6-yl}-2-oxoethyl)piperidine-4-carboxamide

• ChemBase编号: 344221
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: n1(c2c(cc1C(=O)N)CCN(C2)C(=O)CN1CCC(C(=O)N)CC1)C
• Canonical SMILES: O=C(N1CCc2c(C1)n(C)c(c2)C(=O)N)CN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C17H25N5O3/c1-20-13(17(19)25)8-12-4-7-22(9-14(12)20)15(23)10-21-5-2-11(3-6-21)16(18)24/h8,11H,2-7,9-10H2,1H3,(H2,18,24)(H2,19,25)
• InChIKey: XTHNJUXENHRLGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{2-carbamoyl-1-methyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridin-6-yl}-2-oxoethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(2-{2-carbamoyl-1-methyl-4H,5H,7H-pyrrolo[2,3-c]pyridin-6-yl}-2-oxoethyl)piperidine-4-carboxamide
• 别名: 6-{[4-(aminocarbonyl)-1-piperidinyl]acetyl}-1-methyl-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.0871105
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.7659466
• LogD (pH = 7.4): -2.0871432
• Log P: -1.6667054
• 摩尔折射率: 94.3035 cm^3
• 极化性: 35.43115 Å^3
• 极化表面积: 114.66 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: -0.81
• LOG S: -2.35
• 极化表面积: 114.66 Å^2
• 可自由旋转的化学键: 4