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

• ChemBase编号: 704923
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N(CC1CCN(Cc2ccccc2)CC1)C
• Canonical SMILES: O=C(N(CC1CCN(CC1)Cc1ccccc1)C)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C20H26N4O3/c1-23(18(25)11-17-12-21-20(27)22-19(17)26)13-16-7-9-24(10-8-16)14-15-5-3-2-4-6-15/h2-6,12,16H,7-11,13-14H2,1H3,(H2,21,22,26,27)
• InChIKey: JFRXLCJCRHKQTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzylpiperidin-4-yl)methyl]-2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methylacetamide
• IUPAC传统名: N-[(1-benzylpiperidin-4-yl)methyl]-2-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)-N-methylacetamide
• 别名: N-[(1-benzyl-4-piperidinyl)methyl]-2-(2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 9.755295
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.677736
• LogD (pH = 7.4): -1.0807685
• Log P: 0.1388538
• 摩尔折射率: 103.0901 cm^3
• 极化性: 39.57164 Å^3
• 极化表面积: 81.75 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: 4
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.93
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 6