5-(2-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-2-oxoethyl)-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 612816
• 分子式: C18H21ClN4O3
• 平均质量: 376.83734
• 单一同位素质量: 376.13021823
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1)C
• Canonical SMILES: Clc1ccc(cc1)CN1CCN(CC1)C(=O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C18H21ClN4O3/c1-21-17(25)14(11-20-18(21)26)10-16(24)23-8-6-22(7-9-23)12-13-2-4-15(19)5-3-13/h2-5,11H,6-10,12H2,1H3,(H,20,26)
• InChIKey: JCCSCJABLMSFOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.558041
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.034465335
• LogD (pH = 7.4): 0.68015105
• Log P: 0.70430934
• 摩尔折射率: 98.5726 cm^3
• 极化性: 37.79934 Å^3
• 极化表面积: 72.96 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: 1.85
• LOG S: -3.53
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 4