2-{1-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]piperidin-3-yl}propan-2-ol

• ChemBase编号: 467556
• 分子式: C16H25FN4O
• 平均质量: 308.3943032
• 单一同位素质量: 308.20123966
• SMILES: n1c(N2CC(C(O)(C)C)CCC2)ncc(c1N1CCCC1)F
• Canonical SMILES: Fc1cnc(nc1N1CCCC1)N1CCCC(C1)C(O)(C)C
• InChI: InChI=1S/C16H25FN4O/c1-16(2,22)12-6-5-9-21(11-12)15-18-10-13(17)14(19-15)20-7-3-4-8-20/h10,12,22H,3-9,11H2,1-2H3
• InChIKey: KSDIIKAKZCHFPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]piperidin-3-yl}propan-2-ol
• IUPAC传统名: 2-{1-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]piperidin-3-yl}propan-2-ol
• 别名: 2-[1-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)piperidin-3-yl]propan-2-ol

理论计算性质

JChem

• Acid pKa: 15.02797
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4821367
• LogD (pH = 7.4): 2.6031318
• Log P: 2.604935
• 摩尔折射率: 87.0969 cm^3
• 极化性: 31.774258 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.74
• LOG S: -3.79
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3