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

• ChemBase编号: 581816
• 分子式: C20H30FN3O2
• 平均质量: 363.4695032
• 单一同位素质量: 363.23220544
• SMILES: C(=O)(C(c1c(F)cccc1)N(C)C)N1CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)C(c1ccccc1F)N(C)C
• InChI: InChI=1S/C20H30FN3O2/c1-22(2)19(17-5-3-4-6-18(17)21)20(26)24-11-7-15(8-12-24)23-13-9-16(25)10-14-23/h3-6,15-16,19,25H,7-14H2,1-2H3
• InChIKey: ZJDVYOCTSXFLQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.179258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.373841
• LogD (pH = 7.4): -0.97549677
• Log P: 0.7325593
• 摩尔折射率: 101.438 cm^3
• 极化性: 39.188305 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: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.19
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4