2-(2-{[4-(propan-2-yl)piperidin-1-yl]methyl}phenyl)-6-propyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 754705
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: c1([nH]c(=O)cc(n1)CCC)c1c(CN2CCC(CC2)C(C)C)cccc1
• Canonical SMILES: CCCc1cc(=O)[nH]c(n1)c1ccccc1CN1CCC(CC1)C(C)C
• InChI: InChI=1S/C22H31N3O/c1-4-7-19-14-21(26)24-22(23-19)20-9-6-5-8-18(20)15-25-12-10-17(11-13-25)16(2)3/h5-6,8-9,14,16-17H,4,7,10-13,15H2,1-3H3,(H,23,24,26)
• InChIKey: PIVLVDFNDPPKGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.810041
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0364527
• LogD (pH = 7.4): 2.5186145
• Log P: 3.678302
• 摩尔折射率: 109.3472 cm^3
• 极化性: 41.559082 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: 4.54
• LOG S: -5.66
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6