2-(3-hydroxyphenyl)-1-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 639225
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: N1(Cc2c(CC1)cccc2)C1CCN(C(=O)Cc2cc(O)ccc2)CC1
• Canonical SMILES: Oc1cccc(c1)CC(=O)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H26N2O2/c25-21-7-3-4-17(14-21)15-22(26)23-12-9-20(10-13-23)24-11-8-18-5-1-2-6-19(18)16-24/h1-7,14,20,25H,8-13,15-16H2
• InChIKey: HXTPQZHBJALMEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxyphenyl)-1-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-(3-hydroxyphenyl)ethanone
• 别名: 3-{2-[4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]-2-oxoethyl}phenol

理论计算性质

JChem

• Acid pKa: 9.557496
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.42627025
• LogD (pH = 7.4): 1.1938719
• Log P: 2.338673
• 摩尔折射率: 104.3354 cm^3
• 极化性: 40.145473 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -3.78
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3