{3-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]phenyl}methanol

• ChemBase编号: 330590
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: C(=O)(N1CCC(N2Cc3c(CC2)cccc3)CC1)c1cc(CO)ccc1
• Canonical SMILES: OCc1cccc(c1)C(=O)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H26N2O2/c25-16-17-4-3-7-19(14-17)22(26)23-12-9-21(10-13-23)24-11-8-18-5-1-2-6-20(18)15-24/h1-7,14,21,25H,8-13,15-16H2
• InChIKey: NEBDENPWCHCHHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]phenyl}methanol
• IUPAC传统名: {3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]phenyl}methanol
• 别名: (3-{[4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]carbonyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.833646
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8598482
• LogD (pH = 7.4): 0.7719432
• Log P: 2.2950563
• 摩尔折射率: 105.119 cm^3
• 极化性: 39.935112 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: 1.59
• LOG S: -3.11
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3