4-(4-chlorophenyl)-1-(5-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)butan-1-one

• ChemBase编号: 532622
• 分子式: C19H20ClNO2
• 平均质量: 329.8206
• 单一同位素质量: 329.11825657
• SMILES: N1(C(=O)CCCc2ccc(Cl)cc2)Cc2c(CC1)c(O)ccc2
• Canonical SMILES: Clc1ccc(cc1)CCCC(=O)N1CCc2c(C1)cccc2O
• InChI: InChI=1S/C19H20ClNO2/c20-16-9-7-14(8-10-16)3-1-6-19(23)21-12-11-17-15(13-21)4-2-5-18(17)22/h2,4-5,7-10,22H,1,3,6,11-13H2
• InChIKey: OCEBARLQWAFIRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-1-(5-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)butan-1-one
• IUPAC传统名: 4-(4-chlorophenyl)-1-(5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
• 别名: 2-[4-(4-chlorophenyl)butanoyl]-1,2,3,4-tetrahydro-5-isoquinolinol

理论计算性质

JChem

• Acid pKa: 9.236643
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2053027
• LogD (pH = 7.4): 4.1991396
• Log P: 4.205382
• 摩尔折射率: 92.8911 cm^3
• 极化性: 35.749622 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 4.1
• LOG S: -4.53
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4