1-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 623924
• 分子式: C17H23FN6O
• 平均质量: 346.4025232
• 单一同位素质量: 346.19173761
• SMILES: n1c(N2CCC(CC2)(Cn2cncc2)O)ncc(c1N1CCCC1)F
• Canonical SMILES: Fc1cnc(nc1N1CCCC1)N1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C17H23FN6O/c18-14-11-20-16(21-15(14)23-6-1-2-7-23)24-8-3-17(25,4-9-24)12-22-10-5-19-13-22/h5,10-11,13,25H,1-4,6-9,12H2
• InChIKey: HJDZHDFFHVEBNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]-4-(imidazol-1-ylmethyl)piperidin-4-ol
• 别名: 1-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.251585
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.58284956
• LogD (pH = 7.4): 1.168734
• Log P: 1.2363213
• 摩尔折射率: 95.1508 cm^3
• 极化性: 34.459167 Å^3
• 极化表面积: 70.31 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: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.86
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 4