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

• ChemBase编号: 712001
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: N1(C(=O)c2cc(c(cc2)O)C)CC(N2Cc3c(CC2)cccc3)CCC1
• Canonical SMILES: O=C(c1ccc(c(c1)C)O)N1CCCC(C1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H26N2O2/c1-16-13-18(8-9-21(16)25)22(26)24-11-4-7-20(15-24)23-12-10-17-5-2-3-6-19(17)14-23/h2-3,5-6,8-9,13,20,25H,4,7,10-12,14-15H2,1H3
• InChIKey: OKRDTKBABGOCLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.92902
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0595279
• LogD (pH = 7.4): 2.8180776
• Log P: 3.2719603
• 摩尔折射率: 105.1044 cm^3
• 极化性: 39.848045 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: 2.82
• LOG S: -3.58
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2