2-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine

• ChemBase编号: 331770
• 分子式: C16H23F3N4
• 平均质量: 328.3758296
• 单一同位素质量: 328.18748142
• SMILES: N1(c2nc(ccn2)CCC(F)(F)F)CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C16H23F3N4/c1-12-4-2-3-9-23(12)14-10-22(11-14)15-20-8-6-13(21-15)5-7-16(17,18)19/h6,8,12,14H,2-5,7,9-11H2,1H3
• InChIKey: PTJOWTRKZNIWEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
• IUPAC传统名: 2-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
• 别名: 2-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.95174074
• LogD (pH = 7.4): 2.7220023
• Log P: 3.4770293
• 摩尔折射率: 83.9807 cm^3
• 极化性: 31.006124 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.42
• LOG S: -3.51
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4