4-(1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)pyrimidine

• ChemBase编号: 383290
• 分子式: C17H18F3N3
• 平均质量: 321.3401296
• 单一同位素质量: 321.14528225
• SMILES: C(c1cc(CN2CC(c3ncncc3)CCC2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)CN1CCCC(C1)c1ccncn1)(F)F
• InChI: InChI=1S/C17H18F3N3/c18-17(19,20)15-5-1-3-13(9-15)10-23-8-2-4-14(11-23)16-6-7-21-12-22-16/h1,3,5-7,9,12,14H,2,4,8,10-11H2
• InChIKey: OIOHFOJJPBFWSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)pyrimidine
• IUPAC传统名: 4-(1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)pyrimidine
• 别名: 4-{1-[3-(trifluoromethyl)benzyl]piperidin-3-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1250277
• LogD (pH = 7.4): 2.8613145
• Log P: 3.4259605
• 摩尔折射率: 83.4724 cm^3
• 极化性: 30.890265 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.27
• LOG S: -2.47
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4