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

• ChemBase编号: 690264
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(Cc2c(CC1)cccc2)C1CCN(C(=O)COc2c(O)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCc2c(C1)cccc2)COc1ccccc1O
• InChI: InChI=1S/C22H26N2O3/c25-20-7-3-4-8-21(20)27-16-22(26)23-13-10-19(11-14-23)24-12-9-17-5-1-2-6-18(17)15-24/h1-8,19,25H,9-16H2
• InChIKey: DQUCXIZDNNGCMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyphenoxy)-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-(2-hydroxyphenoxy)ethanone
• 别名: 2-{2-[4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]-2-oxoethoxy}phenol

理论计算性质

JChem

• Acid pKa: 9.968307
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7453899
• LogD (pH = 7.4): 0.87593234
• Log P: 2.103812
• 摩尔折射率: 105.5756 cm^3
• 极化性: 40.816177 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.98
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4