2-cyclopropyl-5-[3-(2-fluorophenoxymethyl)piperidine-1-carbonyl]pyrimidin-4-ol

• ChemBase编号: 750826
• 分子式: C20H22FN3O3
• 平均质量: 371.4053832
• 单一同位素质量: 371.1645198
• SMILES: c1(C(=O)N2CC(COc3c(F)cccc3)CCC2)c(nc(nc1)C1CC1)O
• Canonical SMILES: O=C(c1cnc(nc1O)C1CC1)N1CCCC(C1)COc1ccccc1F
• InChI: InChI=1S/C20H22FN3O3/c21-16-5-1-2-6-17(16)27-12-13-4-3-9-24(11-13)20(26)15-10-22-18(14-7-8-14)23-19(15)25/h1-2,5-6,10,13-14H,3-4,7-9,11-12H2,(H,22,23,25)
• InChIKey: WCMQGSBHOGNKST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-[3-(2-fluorophenoxymethyl)piperidine-1-carbonyl]pyrimidin-4-ol
• IUPAC传统名: 2-cyclopropyl-5-[3-(2-fluorophenoxymethyl)piperidine-1-carbonyl]pyrimidin-4-ol
• 别名: 2-cyclopropyl-5-({3-[(2-fluorophenoxy)methyl]piperidin-1-yl}carbonyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.891393
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.768199
• LogD (pH = 7.4): 3.7680664
• Log P: 3.7682025
• 摩尔折射率: 98.8319 cm^3
• 极化性: 37.020863 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.24
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5