3-methyl-4-{[(piperidin-4-ylmethyl)carbamoyl]amino}benzamide

• ChemBase编号: 732069
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: C(=O)(Nc1c(cc(C(=O)N)cc1)C)NCC1CCNCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)C(=O)N)NCC1CCNCC1
• InChI: InChI=1S/C15H22N4O2/c1-10-8-12(14(16)20)2-3-13(10)19-15(21)18-9-11-4-6-17-7-5-11/h2-3,8,11,17H,4-7,9H2,1H3,(H2,16,20)(H2,18,19,21)
• InChIKey: OTPHPTUARVPSEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.099519
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): -2.6517577
• LogD (pH = 7.4): -1.9840808
• Log P: 0.56950736
• 摩尔折射率: 83.5884 cm^3
• 极化性: 30.955837 Å^3
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 4
• Log P: 1.0
• LOG S: -2.17
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 4