2-[4-(dimethylamino)phenyl]-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 563063
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(=O)Cc2ccc(N(C)C)cc2)CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)C(=O)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C20H31N3O2/c1-21(2)17-7-5-16(6-8-17)14-20(25)22-12-9-18(10-13-22)23-11-3-4-19(24)15-23/h5-8,18-19,24H,3-4,9-15H2,1-2H3
• InChIKey: KEGBSMWTQFVKOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(dimethylamino)phenyl]-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[4-(dimethylamino)phenyl]-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]ethanone
• 别名: 1'-{[4-(dimethylamino)phenyl]acetyl}-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.88596
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2126155
• LogD (pH = 7.4): -0.617089
• Log P: 1.1617161
• 摩尔折射率: 102.3644 cm^3
• 极化性: 39.143776 Å^3
• 极化表面积: 47.02 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: 1.7
• LOG S: -3.17
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4