2-methyl-5-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]phenol

• ChemBase编号: 519379
• 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(c(cc1)C)O
• Canonical SMILES: O=C(c1ccc(c(c1)O)C)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H26N2O2/c1-16-6-7-18(14-21(16)25)22(26)23-12-9-20(10-13-23)24-11-8-17-4-2-3-5-19(17)15-24/h2-7,14,20,25H,8-13,15H2,1H3
• InChIKey: GYECGSFMWQXCPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]phenol
• IUPAC传统名: 5-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-2-methylphenol
• 别名: 5-{[4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]carbonyl}-2-methylphenol

理论计算性质

JChem

• Acid pKa: 9.382096
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.11860233
• LogD (pH = 7.4): 1.7449013
• Log P: 2.806214
• 摩尔折射率: 105.3252 cm^3
• 极化性: 39.848583 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.64
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2