4-(hydroxymethyl)-1-[4-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)benzoyl]piperidin-4-ol

• ChemBase编号: 592628
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: C(=O)(N1CCC(CC1)(O)CO)c1ccc(CN2Cc3c(CC2)cccc3)cc1
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)c1ccc(cc1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H28N2O3/c26-17-23(28)10-13-25(14-11-23)22(27)20-7-5-18(6-8-20)15-24-12-9-19-3-1-2-4-21(19)16-24/h1-8,26,28H,9-17H2
• InChIKey: HCEACWILEYNFCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-[4-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)benzoyl]piperidin-4-ol
• IUPAC传统名: 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]-4-(hydroxymethyl)piperidin-4-ol
• 别名: 1-[4-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)benzoyl]-4-(hydroxymethyl)piperidin-4-ol

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): -0.9426829
• LogD (pH = 7.4): 0.82195234
• Log P: 1.5287229
• 摩尔折射率: 111.3009 cm^3
• 极化性: 42.39104 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.806445
• 质子受体: 4

Provided by Chembridge

• 质子供体: 2
• Log P: 0.66
• LOG S: -2.54
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4