1-(5-fluoropyridine-3-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 846878
• 分子式: C18H16F4N2O2
• 平均质量: 368.3254528
• 单一同位素质量: 368.11479064
• SMILES: C(=O)(c1cc(F)cnc1)N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O
• Canonical SMILES: Fc1cncc(c1)C(=O)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H16F4N2O2/c19-15-8-12(10-23-11-15)16(25)24-6-4-17(26,5-7-24)13-2-1-3-14(9-13)18(20,21)22/h1-3,8-11,26H,4-7H2
• InChIKey: WZLYHFWDJFZPMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-fluoropyridine-3-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-(5-fluoropyridine-3-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-[(5-fluoro-3-pyridinyl)carbonyl]-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.929955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0404
• LogD (pH = 7.4): 2.0404172
• Log P: 2.0404177
• 摩尔折射率: 87.1895 cm^3
• 极化性: 31.86702 Å^3
• 极化表面积: 53.43 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: 1.42
• LOG S: -3.1
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3