2-methyl-3-({[1-(2-phenylethyl)piperidin-4-yl]carbamoyl}amino)benzamide

• ChemBase编号: 468103
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C(=O)(Nc1c(c(C(=O)N)ccc1)C)NC1CCN(CC1)CCc1ccccc1
• Canonical SMILES: O=C(Nc1cccc(c1C)C(=O)N)NC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C22H28N4O2/c1-16-19(21(23)27)8-5-9-20(16)25-22(28)24-18-11-14-26(15-12-18)13-10-17-6-3-2-4-7-17/h2-9,18H,10-15H2,1H3,(H2,23,27)(H2,24,25,28)
• InChIKey: MQPMAXYUBWFFFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-({[1-(2-phenylethyl)piperidin-4-yl]carbamoyl}amino)benzamide
• IUPAC传统名: 2-methyl-3-({[1-(2-phenylethyl)piperidin-4-yl]carbamoyl}amino)benzamide
• 别名: 2-methyl-3-[({[1-(2-phenylethyl)piperidin-4-yl]amino}carbonyl)amino]benzamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.387145
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.6113943
• LogD (pH = 7.4): 1.0467465
• Log P: 2.5050888
• 摩尔折射率: 113.4327 cm^3
• 极化性: 42.303783 Å^3
• 极化表面积: 87.46 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 3
• Log P: 2.99
• LOG S: -4.53
• 极化表面积: 87.46 Å^2