4-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-6-ethyl-N,N-dimethylpyrimidin-2-amine

• ChemBase编号: 455968
• 分子式: C18H29F2N5
• 平均质量: 353.4531664
• 单一同位素质量: 353.23910239
• SMILES: n1c(nc(cc1N1CCC(N2CCC(CC2)(F)F)CC1)CC)N(C)C
• Canonical SMILES: CCc1cc(nc(n1)N(C)C)N1CCC(CC1)N1CCC(CC1)(F)F
• InChI: InChI=1S/C18H29F2N5/c1-4-14-13-16(22-17(21-14)23(2)3)25-9-5-15(6-10-25)24-11-7-18(19,20)8-12-24/h13,15H,4-12H2,1-3H3
• InChIKey: XZCKEZPGNSTVPE-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-N,N-dimethylpyrimidin-2-amine
• IUPAC传统名: 4-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-6-ethyl-N,N-dimethylpyrimidin-2-amine
• 别名: 4-(4,4-difluoro-1,4'-bipiperidin-1'-yl)-6-ethyl-N,N-dimethylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.110282
• LogD (pH = 7.4): 1.9078746
• Log P: 3.4675028
• 摩尔折射率: 98.1111 cm^3
• 极化性: 36.018944 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: 2.82
• LOG S: -3.18
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4