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

• ChemBase编号: 653288
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: n1c([nH]c(=O)cc1c1cnccc1)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: O=c1cc(nc([nH]1)c1ccc(cc1)CN1CCCCC1)c1cccnc1
• InChI: InChI=1S/C21H22N4O/c26-20-13-19(18-5-4-10-22-14-18)23-21(24-20)17-8-6-16(7-9-17)15-25-11-2-1-3-12-25/h4-10,13-14H,1-3,11-12,15H2,(H,23,24,26)
• InChIKey: QDSUISGOLKTZAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.707729
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0145118
• LogD (pH = 7.4): 0.54237807
• Log P: 1.628245
• 摩尔折射率: 104.2311 cm^3
• 极化性: 39.2578 Å^3
• 极化表面积: 57.59 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: 2.56
• LOG S: -3.92
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4