4-hydroxy-4-(pyridin-3-yl)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 609616
• 分子式: C18H18F3N3O2
• 平均质量: 365.3496296
• 单一同位素质量: 365.13511149
• SMILES: C(=O)(N1CCC(CC1)(c1cnccc1)O)Nc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1cccnc1)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H18F3N3O2/c19-18(20,21)13-3-1-5-15(11-13)23-16(25)24-9-6-17(26,7-10-24)14-4-2-8-22-12-14/h1-5,8,11-12,26H,6-7,9-10H2,(H,23,25)
• InChIKey: VCFQEGVQQXADLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-4-(pyridin-3-yl)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 4-hydroxy-4-(pyridin-3-yl)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• 别名: 4-hydroxy-4-pyridin-3-yl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.0756035
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8967599
• LogD (pH = 7.4): 1.950498
• Log P: 1.9512403
• 摩尔折射率: 91.4344 cm^3
• 极化性: 33.4068 Å^3
• 极化表面积: 65.46 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: 2
• Log P: 2.13
• LOG S: -3.68
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 3