N-(2-benzamido-5-methylphenyl)-1-(carbamoylmethyl)piperidine-4-carboxamide

• ChemBase编号: 432635
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: C(=O)(Nc1c(NC(=O)C2CCN(CC(=O)N)CC2)cc(cc1)C)c1ccccc1
• Canonical SMILES: O=C(C1CCN(CC1)CC(=O)N)Nc1cc(C)ccc1NC(=O)c1ccccc1
• InChI: InChI=1S/C22H26N4O3/c1-15-7-8-18(24-21(28)16-5-3-2-4-6-16)19(13-15)25-22(29)17-9-11-26(12-10-17)14-20(23)27/h2-8,13,17H,9-12,14H2,1H3,(H2,23,27)(H,24,28)(H,25,29)
• InChIKey: HBVXXWFEGOGZEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-benzamido-5-methylphenyl)-1-(carbamoylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-(2-benzamido-5-methylphenyl)-1-(carbamoylmethyl)piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[2-(benzoylamino)-5-methylphenyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.755366
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.16912727
• LogD (pH = 7.4): 1.7171288
• Log P: 1.9739289
• 摩尔折射率: 115.1288 cm^3
• 极化性: 42.638664 Å^3
• 极化表面积: 104.53 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: 4
• 质子供体: 3
• Log P: 0.9
• LOG S: -2.85
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 6