1-(carbamoylcarbonyl)-N-[4-(3-methoxyphenyl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 390351
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: N1(C(=O)C(=O)N)CC(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN(C1)C(=O)C(=O)N
• InChI: InChI=1S/C21H23N3O4/c1-28-18-6-2-4-15(12-18)14-7-9-17(10-8-14)23-20(26)16-5-3-11-24(13-16)21(27)19(22)25/h2,4,6-10,12,16H,3,5,11,13H2,1H3,(H2,22,25)(H,23,26)
• InChIKey: DMVGZJZEGVQJHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylcarbonyl)-N-[4-(3-methoxyphenyl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylcarbonyl)-N-[4-(3-methoxyphenyl)phenyl]piperidine-3-carboxamide
• 别名: 1-[amino(oxo)acetyl]-N-(3'-methoxybiphenyl-4-yl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.497305
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7225895
• LogD (pH = 7.4): 1.7225895
• Log P: 1.7225895
• 摩尔折射率: 105.981 cm^3
• 极化性: 41.403534 Å^3
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.33
• LOG S: -3.12
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 5