methyl 4-{4-[3-(ethylcarbamoyl)pyridin-2-yl]piperazin-1-yl}benzoate

• ChemBase编号: 615096
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(c(C(=O)NCC)cccn1)N1CCN(c2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: CCNC(=O)c1cccnc1N1CCN(CC1)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C20H24N4O3/c1-3-21-19(25)17-5-4-10-22-18(17)24-13-11-23(12-14-24)16-8-6-15(7-9-16)20(26)27-2/h4-10H,3,11-14H2,1-2H3,(H,21,25)
• InChIKey: UVMVLDLRDUTQRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{4-[3-(ethylcarbamoyl)pyridin-2-yl]piperazin-1-yl}benzoate
• IUPAC传统名: methyl 4-{4-[3-(ethylcarbamoyl)pyridin-2-yl]piperazin-1-yl}benzoate
• 别名: methyl 4-(4-{3-[(ethylamino)carbonyl]-2-pyridinyl}-1-piperazinyl)benzoate

理论计算性质

Provided by Chembridge

• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.42

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.211118
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4914894
• LogD (pH = 7.4): 2.628825
• Log P: 2.6309159
• 摩尔折射率: 105.9408 cm^3
• 极化性: 38.891666 Å^3
• 极化表面积: 74.77 Å^2