6-butyl-2-{2-[(4-hydroxypiperidin-1-yl)methyl]phenyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 762726
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1([nH]c(=O)cc(n1)CCCC)c1c(CN2CCC(CC2)O)cccc1
• Canonical SMILES: CCCCc1cc(=O)[nH]c(n1)c1ccccc1CN1CCC(CC1)O
• InChI: InChI=1S/C20H27N3O2/c1-2-3-7-16-13-19(25)22-20(21-16)18-8-5-4-6-15(18)14-23-11-9-17(24)10-12-23/h4-6,8,13,17,24H,2-3,7,9-12,14H2,1H3,(H,21,22,25)
• InChIKey: CRHJIZYLFDJDOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-butyl-2-{2-[(4-hydroxypiperidin-1-yl)methyl]phenyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-butyl-2-{2-[(4-hydroxypiperidin-1-yl)methyl]phenyl}-3H-pyrimidin-4-one
• 别名: 6-butyl-2-{2-[(4-hydroxypiperidin-1-yl)methyl]phenyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.161315
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6363406
• LogD (pH = 7.4): 1.1108603
• Log P: 1.8775151
• 摩尔折射率: 101.8323 cm^3
• 极化性: 38.475002 Å^3
• 极化表面积: 64.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.53
• LOG S: -3.0
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6