N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase编号: 716805
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(c2c(c(=O)[nH]c1)cccc2)C(=O)NCCN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)CCNC(=O)c1c[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C18H23N3O3/c22-12-13-4-3-8-21(11-13)9-7-19-18(24)16-10-20-17(23)15-6-2-1-5-14(15)16/h1-2,5-6,10,13,22H,3-4,7-9,11-12H2,(H,19,24)(H,20,23)
• InChIKey: SGNOUFSNUZRZTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.589213
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.5735364
• LogD (pH = 7.4): -0.7994409
• Log P: 0.07091197
• 摩尔折射率: 92.6165 cm^3
• 极化性: 35.147133 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5
• 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: -3.04
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 5