N-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-4-(piperidin-1-yl)benzamide

• ChemBase编号: 507230
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CNC(=O)c1ccc(N2CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCCCC1)NCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C17H20N4O3/c22-15(18-10-13-11-19-17(24)20-16(13)23)12-4-6-14(7-5-12)21-8-2-1-3-9-21/h4-7,11H,1-3,8-10H2,(H,18,22)(H2,19,20,23,24)
• InChIKey: SIBWYVBEULZLHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-4-(piperidin-1-yl)benzamide
• IUPAC传统名: N-[(2,4-dioxo-1,3-dihydropyrimidin-5-yl)methyl]-4-(piperidin-1-yl)benzamide
• 别名: N-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-4-piperidin-1-ylbenzamide

理论计算性质

JChem

• Acid pKa: 9.669152
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.76851755
• LogD (pH = 7.4): 0.78153515
• Log P: 0.7840376
• 摩尔折射率: 90.4435 cm^3
• 极化性: 33.475246 Å^3
• 极化表面积: 90.54 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: 3
• 质子供体: 3
• Log P: 1.57
• LOG S: -2.94
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 4