1-(2-methylpyrimidine-5-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 663274
• 分子式: C18H18F3N3O2
• 平均质量: 365.3496296
• 单一同位素质量: 365.13511149
• SMILES: C(=O)(N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O)c1cnc(nc1)C
• Canonical SMILES: Cc1ncc(cn1)C(=O)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H18F3N3O2/c1-12-22-10-13(11-23-12)16(25)24-7-5-17(26,6-8-24)14-3-2-4-15(9-14)18(19,20)21/h2-4,9-11,26H,5-8H2,1H3
• InChIKey: IOKMSOCGBVIWQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpyrimidine-5-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-(2-methylpyrimidine-5-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-[(2-methyl-5-pyrimidinyl)carbonyl]-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.929955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5542228
• LogD (pH = 7.4): 1.5542407
• Log P: 1.5542411
• 摩尔折射率: 90.4187 cm^3
• 极化性: 32.981544 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.39
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3