N-benzyl-4-{2-[(3-methoxyphenyl)carbamoyl]ethyl}piperidine-1-carboxamide

• ChemBase编号: 364335
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)Nc1cc(OC)ccc1)NCc1ccccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C23H29N3O3/c1-29-21-9-5-8-20(16-21)25-22(27)11-10-18-12-14-26(15-13-18)23(28)24-17-19-6-3-2-4-7-19/h2-9,16,18H,10-15,17H2,1H3,(H,24,28)(H,25,27)
• InChIKey: DHXNGNGSTLEJJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-4-{2-[(3-methoxyphenyl)carbamoyl]ethyl}piperidine-1-carboxamide
• IUPAC传统名: N-benzyl-4-{2-[(3-methoxyphenyl)carbamoyl]ethyl}piperidine-1-carboxamide
• 别名: N-benzyl-4-{3-[(3-methoxyphenyl)amino]-3-oxopropyl}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.767877
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0145788
• LogD (pH = 7.4): 3.0145788
• Log P: 3.0145788
• 摩尔折射率: 114.7438 cm^3
• 极化性: 43.66494 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.53
• LOG S: -5.83
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6