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

• ChemBase编号: 860778
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: N1(Cc2c(CC1)cccc2)C1CCN(C(=O)Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H28N2O2/c26-17-19-7-5-18(6-8-19)15-23(27)24-13-10-22(11-14-24)25-12-9-20-3-1-2-4-21(20)16-25/h1-8,22,26H,9-17H2
• InChIKey: RLKCGMBTSWYTJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(hydroxymethyl)phenyl]-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-[4-(hydroxymethyl)phenyl]ethanone
• 别名: (4-{2-[4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]-2-oxoethyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.00748
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.89271224
• LogD (pH = 7.4): 0.72904265
• Log P: 2.2752216
• 摩尔折射率: 109.1704 cm^3
• 极化性: 41.999557 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.08
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4