methyl 4-({4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}amino)benzoate

• ChemBase编号: 857357
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C(=O)(N1CCN(Cc2ncccc2C)CC1)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C20H24N4O3/c1-15-4-3-9-21-18(15)14-23-10-12-24(13-11-23)20(26)22-17-7-5-16(6-8-17)19(25)27-2/h3-9H,10-14H2,1-2H3,(H,22,26)
• InChIKey: UZCYNTHIPKUHJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}amino)benzoate
• IUPAC传统名: methyl 4-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonylamino}benzoate
• 别名: methyl 4-[({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}carbonyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 12.63613
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7499915
• LogD (pH = 7.4): 2.2642417
• Log P: 2.2770534
• 摩尔折射率: 104.4412 cm^3
• 极化性: 39.390602 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -1.49
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5