6-butyl-2-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 731825
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c1([nH]c(=O)cc(n1)CCCC)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: CCCCc1nc([nH]c(=O)c1)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C20H27N3O/c1-2-3-7-18-14-19(24)22-20(21-18)17-10-8-16(9-11-17)15-23-12-5-4-6-13-23/h8-11,14H,2-7,12-13,15H2,1H3,(H,21,22,24)
• InChIKey: WOMFVGXVTGULSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-butyl-2-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-butyl-2-[4-(piperidin-1-ylmethyl)phenyl]-3H-pyrimidin-4-one
• 别名: 6-butyl-2-[4-(piperidin-1-ylmethyl)phenyl]pyrimidin-4(3H)-one

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 8.725471
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5198229
• LogD (pH = 7.4): 2.0737102
• Log P: 3.171826
• 摩尔折射率: 100.25 cm^3
• 极化性: 37.86868 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.92
• LOG S: -4.92
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6