1-(4-hydroxy-4-phenylpiperidin-1-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase编号: 721595
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: N1(C(C(=O)N2CCC(CC2)(c2ccccc2)O)C)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(C(N1CCc2c(C1)cccc2)C)N1CCC(CC1)(O)c1ccccc1
• InChI: InChI=1S/C23H28N2O2/c1-18(25-14-11-19-7-5-6-8-20(19)17-25)22(26)24-15-12-23(27,13-16-24)21-9-3-2-4-10-21/h2-10,18,27H,11-17H2,1H3
• InChIKey: PWHWALCGGIMPSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-hydroxy-4-phenylpiperidin-1-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-hydroxy-4-phenylpiperidin-1-yl)propan-1-one
• 别名: 1-[2-(3,4-dihydro-2(1H)-isoquinolinyl)propanoyl]-4-phenyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.997463
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.54315746
• LogD (pH = 7.4): 2.2095494
• Log P: 2.6079895
• 摩尔折射率: 108.3309 cm^3
• 极化性: 42.00269 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.48
• LOG S: -4.83
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3