3-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide

• ChemBase编号: 773100
• 分子式: C20H28FN3O3
• 平均质量: 377.4530232
• 单一同位素质量: 377.21146999
• SMILES: C(=O)(N1CC(C(=O)N2CCC(CC2)(c2ccc(cc2)F)O)CCC1)N(C)C
• Canonical SMILES: Fc1ccc(cc1)C1(O)CCN(CC1)C(=O)C1CCCN(C1)C(=O)N(C)C
• InChI: InChI=1S/C20H28FN3O3/c1-22(2)19(26)24-11-3-4-15(14-24)18(25)23-12-9-20(27,10-13-23)16-5-7-17(21)8-6-16/h5-8,15,27H,3-4,9-14H2,1-2H3
• InChIKey: ONXPVYBUYYCHJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
• IUPAC传统名: 3-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
• 别名: 3-{[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]carbonyl}-N,N-dimethylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.966663
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.50930065
• LogD (pH = 7.4): 0.50930125
• Log P: 0.50930136
• 摩尔折射率: 101.0158 cm^3
• 极化性: 38.532036 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.28
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 2