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

• ChemBase编号: 527687
• 分子式: C20H26FN3O
• 平均质量: 343.4383432
• 单一同位素质量: 343.20599069
• SMILES: c1([nH]c(=O)cc(n1)CCCC)c1ccc(CN2CCC(CC2)F)cc1
• Canonical SMILES: CCCCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN1CCC(CC1)F
• InChI: InChI=1S/C20H26FN3O/c1-2-3-4-18-13-19(25)23-20(22-18)16-7-5-15(6-8-16)14-24-11-9-17(21)10-12-24/h5-8,13,17H,2-4,9-12,14H2,1H3,(H,22,23,25)
• InChIKey: ZATDSJGIFXHQIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.189385
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.18448624
• LogD (pH = 7.4): 1.91643
• Log P: 2.7528188
• 摩尔折射率: 100.1402 cm^3
• 极化性: 37.533676 Å^3
• 极化表面积: 44.7 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: 3
• 质子供体: 1
• Log P: 3.62
• LOG S: -4.79
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6