4-cyclopropyl-6-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine

• ChemBase编号: 707254
• 分子式: C13H16F3N3
• 平均质量: 271.2814496
• 单一同位素质量: 271.12963219
• SMILES: c1(cc(C2CC2)ncn1)N1CCC(C(F)(F)F)CC1
• Canonical SMILES: FC(C1CCN(CC1)c1ncnc(c1)C1CC1)(F)F
• InChI: InChI=1S/C13H16F3N3/c14-13(15,16)10-3-5-19(6-4-10)12-7-11(9-1-2-9)17-8-18-12/h7-10H,1-6H2
• InChIKey: UHCFZPYOQMDKBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopropyl-6-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine
• IUPAC传统名: 4-cyclopropyl-6-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine
• 别名: 4-cyclopropyl-6-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.7569904
• LogD (pH = 7.4): 3.0720649
• Log P: 3.0780828
• 摩尔折射率: 67.0036 cm^3
• 极化性: 24.031256 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3

Provided by Chembridge

• 质子供体: 0
• Log P: 2.24
• LOG S: -4.3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2