5-{4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 859768
• 分子式: C16H17ClN4O3
• 平均质量: 348.78418
• 单一同位素质量: 348.0989181
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCN(CC1)C(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C16H17ClN4O3/c17-12-3-1-11(2-4-12)10-20-5-7-21(8-6-20)15(23)13-9-18-16(24)19-14(13)22/h1-4,9H,5-8,10H2,(H2,18,19,22,24)
• InChIKey: FOPUPSVEFNSRBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{[4-(4-chlorobenzyl)-1-piperazinyl]carbonyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 8.974418
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.19092402
• LogD (pH = 7.4): 0.51283664
• Log P: 0.54799896
• 摩尔折射率: 89.1267 cm^3
• 极化性: 34.1383 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.42
• LOG S: -2.1
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 3