4-[2-(hydroxymethyl)piperidine-1-carbonyl]-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 569957
• 分子式: C16H18N2O3
• 平均质量: 286.32572
• 单一同位素质量: 286.13174245
• SMILES: c1(C(=O)N2C(CO)CCCC2)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: OCC1CCCCN1C(=O)c1c[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C16H18N2O3/c19-10-11-5-3-4-8-18(11)16(21)14-9-17-15(20)13-7-2-1-6-12(13)14/h1-2,6-7,9,11,19H,3-5,8,10H2,(H,17,20)
• InChIKey: LNXDOMYXDRUVLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(hydroxymethyl)piperidine-1-carbonyl]-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 4-[2-(hydroxymethyl)piperidine-1-carbonyl]-2H-isoquinolin-1-one
• 别名: 4-{[2-(hydroxymethyl)piperidin-1-yl]carbonyl}isoquinolin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 11.581547
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6757564
• LogD (pH = 7.4): 0.6757323
• Log P: 0.67575765
• 摩尔折射率: 79.1551 cm^3
• 极化性: 29.943733 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.2
• LOG S: -2.77
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 2