4-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-6-ethyl-2-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 792587
• 分子式: C20H31F2N5
• 平均质量: 379.4904464
• 单一同位素质量: 379.25475246
• SMILES: n1c(nc(cc1N1CCC(N2CCC(CC2)(F)F)CC1)CC)N1CCCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCCC1)N1CCC(CC1)N1CCC(CC1)(F)F
• InChI: InChI=1S/C20H31F2N5/c1-2-16-15-18(24-19(23-16)27-9-3-4-10-27)26-11-5-17(6-12-26)25-13-7-20(21,22)8-14-25/h15,17H,2-14H2,1H3
• InChIKey: IWYNRTPFAKOIKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-6-ethyl-2-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 4-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-6-ethyl-2-(pyrrolidin-1-yl)pyrimidine
• 别名: 1'-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-4,4-difluoro-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.67202836
• LogD (pH = 7.4): 2.3494005
• Log P: 3.8733003
• 摩尔折射率: 105.6521 cm^3
• 极化性: 38.966312 Å^3
• 极化表面积: 35.5 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: 3.26
• LOG S: -3.74
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4