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

• ChemBase编号: 503581
• 分子式: C18H21ClN4O
• 平均质量: 344.83854
• 单一同位素质量: 344.14038899
• SMILES: c1(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c(nc(nc1)C)C
• Canonical SMILES: Clc1ccc(cc1)CN1CCN(CC1)C(=O)c1cnc(nc1C)C
• InChI: InChI=1S/C18H21ClN4O/c1-13-17(11-20-14(2)21-13)18(24)23-9-7-22(8-10-23)12-15-3-5-16(19)6-4-15/h3-6,11H,7-10,12H2,1-2H3
• InChIKey: FEBBQFTXVPKUEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl}-2,4-dimethylpyrimidine
• IUPAC传统名: 5-{4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl}-2,4-dimethylpyrimidine
• 别名: 5-{[4-(4-chlorobenzyl)-1-piperazinyl]carbonyl}-2,4-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6134055
• LogD (pH = 7.4): 2.109679
• Log P: 2.1216679
• 摩尔折射率: 96.2775 cm^3
• 极化性: 36.37106 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 1.22
• LOG S: -2.76
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3