4-(4-fluorophenyl)-1-[6-(methoxymethyl)pyrimidin-4-yl]piperidin-4-ol

• ChemBase编号: 534219
• 分子式: C17H20FN3O2
• 平均质量: 317.3580032
• 单一同位素质量: 317.15395512
• SMILES: c1(N2CCC(CC2)(c2ccc(cc2)F)O)cc(ncn1)COC
• Canonical SMILES: COCc1ncnc(c1)N1CCC(CC1)(O)c1ccc(cc1)F
• InChI: InChI=1S/C17H20FN3O2/c1-23-11-15-10-16(20-12-19-15)21-8-6-17(22,7-9-21)13-2-4-14(18)5-3-13/h2-5,10,12,22H,6-9,11H2,1H3
• InChIKey: TZGWKMKMZJAPHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-1-[6-(methoxymethyl)pyrimidin-4-yl]piperidin-4-ol
• IUPAC传统名: 4-(4-fluorophenyl)-1-[6-(methoxymethyl)pyrimidin-4-yl]piperidin-4-ol
• 别名: 4-(4-fluorophenyl)-1-[6-(methoxymethyl)pyrimidin-4-yl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.96679
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8058443
• LogD (pH = 7.4): 1.8183272
• Log P: 1.8184888
• 摩尔折射率: 86.9522 cm^3
• 极化性: 32.418926 Å^3
• 极化表面积: 58.48 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: 1.21
• LOG S: -2.88
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4