4-[3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 755203
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(C(=O)N2CC(CO)(CCC2)CCC)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: CCCC1(CO)CCCN(C1)C(=O)c1c[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C19H24N2O3/c1-2-8-19(13-22)9-5-10-21(12-19)18(24)16-11-20-17(23)15-7-4-3-6-14(15)16/h3-4,6-7,11,22H,2,5,8-10,12-13H2,1H3,(H,20,23)
• InChIKey: NHXCEFHTQPTSDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 4-[3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-2H-isoquinolin-1-one
• 别名: 4-{[3-(hydroxymethyl)-3-propylpiperidin-1-yl]carbonyl}isoquinolin-1(2H)-one

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.582477
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6574308
• LogD (pH = 7.4): 1.6574072
• Log P: 1.6574324
• 摩尔折射率: 93.039 cm^3
• 极化性: 35.457016 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.63
• LOG S: -2.99
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 4