7-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 421970
• 分子式: C22H24N2O2
• 平均质量: 348.43816
• 单一同位素质量: 348.18377802
• SMILES: c12c(=O)[nH]ccc2ccc(c1)c1cc(cc(c1)CCC1NCCCC1)O
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1ccc2c(c1)c(=O)[nH]cc2
• InChI: InChI=1S/C22H24N2O2/c25-20-12-15(4-7-19-3-1-2-9-23-19)11-18(13-20)17-6-5-16-8-10-24-22(26)21(16)14-17/h5-6,8,10-14,19,23,25H,1-4,7,9H2,(H,24,26)
• InChIKey: ACEGDWSQSYKGSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 7-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}-2H-isoquinolin-1-one
• 别名: 7-[3-hydroxy-5-(2-piperidin-2-ylethyl)phenyl]isoquinolin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 9.739965
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.6417843
• LogD (pH = 7.4): 1.1873746
• Log P: 3.115221
• 摩尔折射率: 104.9691 cm^3
• 极化性: 41.1458 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 3
• Log P: 3.37
• LOG S: -4.04
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4