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

• ChemBase编号: 415218
• 分子式: C18H18F3N3O2
• 平均质量: 365.3496296
• 单一同位素质量: 365.13511149
• SMILES: C(=O)(c1c(ncnc1)C)N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O
• Canonical SMILES: O=C(c1cncnc1C)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H18F3N3O2/c1-12-15(10-22-11-23-12)16(25)24-7-5-17(26,6-8-24)13-3-2-4-14(9-13)18(19,20)21/h2-4,9-11,26H,5-8H2,1H3
• InChIKey: SXCKCGBABXVUGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylpyrimidine-5-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-(4-methylpyrimidine-5-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-[(4-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): 1.3232257
• LogD (pH = 7.4): 1.3232476
• Log P: 1.3232479
• 摩尔折射率: 90.3858 cm^3
• 极化性: 32.980793 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: 0.79
• LOG S: -2.54
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3