methyl 4-({[1-(pyridin-3-ylmethyl)piperidin-4-yl]carbamoyl}amino)benzoate

• ChemBase编号: 713336
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C(=O)(Nc1ccc(C(=O)OC)cc1)NC1CCN(Cc2cnccc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)NC1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H24N4O3/c1-27-19(25)16-4-6-17(7-5-16)22-20(26)23-18-8-11-24(12-9-18)14-15-3-2-10-21-13-15/h2-7,10,13,18H,8-9,11-12,14H2,1H3,(H2,22,23,26)
• InChIKey: WRJXQPYDDBLBQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({[1-(pyridin-3-ylmethyl)piperidin-4-yl]carbamoyl}amino)benzoate
• IUPAC传统名: methyl 4-({[1-(pyridin-3-ylmethyl)piperidin-4-yl]carbamoyl}amino)benzoate
• 别名: methyl 4-[({[1-(pyridin-3-ylmethyl)piperidin-4-yl]amino}carbonyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 12.773447
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7559173
• LogD (pH = 7.4): 0.99826276
• Log P: 1.6381705
• 摩尔折射率: 104.4265 cm^3
• 极化性: 39.46533 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.05
• LOG S: -2.34
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6