N-[3-(3-carbamoylpiperidin-1-yl)propyl]-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase编号: 846125
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(c2c(c(=O)[nH]c1)cccc2)C(=O)NCCCN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCCNC(=O)c1c[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C19H24N4O3/c20-17(24)13-5-3-9-23(12-13)10-4-8-21-19(26)16-11-22-18(25)15-7-2-1-6-14(15)16/h1-2,6-7,11,13H,3-5,8-10,12H2,(H2,20,24)(H,21,26)(H,22,25)
• InChIKey: ZFVNGUBJXXQZQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-carbamoylpiperidin-1-yl)propyl]-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC传统名: N-[3-(3-carbamoylpiperidin-1-yl)propyl]-1-oxo-2H-isoquinoline-4-carboxamide
• 别名: N-{3-[3-(aminocarbonyl)piperidin-1-yl]propyl}-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.591121
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.5638638
• LogD (pH = 7.4): -2.086034
• Log P: -0.26726985
• 摩尔折射率: 99.0885 cm^3
• 极化性: 37.586014 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.15
• LOG S: -2.98
• 极化表面积: 108.29 Å^2
• 可自由旋转的化学键: 6