5-(4,4-difluoropiperidine-1-carbonyl)-2-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 730803
• 分子式: C14H18F2N4O
• 平均质量: 296.3157264
• 单一同位素质量: 296.14486766
• SMILES: c1(ncc(C(=O)N2CCC(CC2)(F)F)cn1)N1CCCC1
• Canonical SMILES: O=C(c1cnc(nc1)N1CCCC1)N1CCC(CC1)(F)F
• InChI: InChI=1S/C14H18F2N4O/c15-14(16)3-7-19(8-4-14)12(21)11-9-17-13(18-10-11)20-5-1-2-6-20/h9-10H,1-8H2
• InChIKey: GUFVVRQLGPUIGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4,4-difluoropiperidine-1-carbonyl)-2-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 5-(4,4-difluoropiperidine-1-carbonyl)-2-(pyrrolidin-1-yl)pyrimidine
• 别名: 5-[(4,4-difluoropiperidin-1-yl)carbonyl]-2-pyrrolidin-1-ylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6100237
• LogD (pH = 7.4): 1.6100786
• Log P: 1.6100793
• 摩尔折射率: 75.1123 cm^3
• 极化性: 27.20633 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.71
• LOG S: -1.97
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2