methyl 4-[4-(trimethylpyrimidin-4-yl)piperazin-1-yl]benzoate

• ChemBase编号: 597786
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(c(c(nc(n1)C)C)C)N1CCN(c2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)c1nc(C)nc(c1C)C
• InChI: InChI=1S/C19H24N4O2/c1-13-14(2)20-15(3)21-18(13)23-11-9-22(10-12-23)17-7-5-16(6-8-17)19(24)25-4/h5-8H,9-12H2,1-4H3
• InChIKey: RADNMBGBQXQKAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[4-(trimethylpyrimidin-4-yl)piperazin-1-yl]benzoate
• IUPAC传统名: methyl 4-[4-(trimethylpyrimidin-4-yl)piperazin-1-yl]benzoate
• 别名: methyl 4-[4-(2,5,6-trimethyl-4-pyrimidinyl)-1-piperazinyl]benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6962373
• LogD (pH = 7.4): 3.873518
• Log P: 3.963112
• 摩尔折射率: 100.2954 cm^3
• 极化性: 36.760647 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 3.08
• LOG S: -4.31
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4