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

• ChemBase编号: 711151
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C(=O)(Nc1c(cc(C(=O)N)cc1)C)NCCN1CCC(CC1)c1ccccc1
• Canonical SMILES: O=C(Nc1ccc(cc1C)C(=O)N)NCCN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C22H28N4O2/c1-16-15-19(21(23)27)7-8-20(16)25-22(28)24-11-14-26-12-9-18(10-13-26)17-5-3-2-4-6-17/h2-8,15,18H,9-14H2,1H3,(H2,23,27)(H2,24,25,28)
• InChIKey: WWCHHXDVRALUIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.09366
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.055563197
• LogD (pH = 7.4): 1.8282967
• Log P: 2.7549822
• 摩尔折射率: 113.4187 cm^3
• 极化性: 42.302505 Å^3
• 极化表面积: 87.46 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: 3
• 质子供体: 3
• Log P: 3.02
• LOG S: -4.55
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 6