4-(4-fluorophenyl)-1-[2-(pyrrolidin-1-yl)pyrimidine-5-carbonyl]piperidin-4-ol

• ChemBase编号: 694223
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: c1(ncc(C(=O)N2CCC(CC2)(c2ccc(cc2)F)O)cn1)N1CCCC1
• Canonical SMILES: O=C(c1cnc(nc1)N1CCCC1)N1CCC(CC1)(O)c1ccc(cc1)F
• InChI: InChI=1S/C20H23FN4O2/c21-17-5-3-16(4-6-17)20(27)7-11-24(12-8-20)18(26)15-13-22-19(23-14-15)25-9-1-2-10-25/h3-6,13-14,27H,1-2,7-12H2
• InChIKey: WSHIOEBVPAGFRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-1-[2-(pyrrolidin-1-yl)pyrimidine-5-carbonyl]piperidin-4-ol
• IUPAC传统名: 4-(4-fluorophenyl)-1-[2-(pyrrolidin-1-yl)pyrimidine-5-carbonyl]piperidin-4-ol
• 别名: 4-(4-fluorophenyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)carbonyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.96663
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6493031
• LogD (pH = 7.4): 1.6493578
• Log P: 1.6493586
• 摩尔折射率: 101.9526 cm^3
• 极化性: 37.54311 Å^3
• 极化表面积: 69.56 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: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.32
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3