1-(6-methylpyridine-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 561250
• 分子式: C19H19F3N2O2
• 平均质量: 364.3615696
• 单一同位素质量: 364.13986252
• SMILES: C(=O)(N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)C(=O)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H19F3N2O2/c1-13-4-2-7-16(23-13)17(25)24-10-8-18(26,9-11-24)14-5-3-6-15(12-14)19(20,21)22/h2-7,12,26H,8-11H2,1H3
• InChIKey: GUXBKPURZBSMFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methylpyridine-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-(6-methylpyridine-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-[(6-methyl-2-pyridinyl)carbonyl]-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.929952
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4148483
• LogD (pH = 7.4): 2.4149349
• Log P: 2.4149363
• 摩尔折射率: 91.1926 cm^3
• 极化性: 33.805027 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: 1.92
• LOG S: -3.5
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3