N-{3-[(2-ethylphenyl)carbamoyl]phenyl}-6-oxo-1-propylpiperidine-3-carboxamide

• ChemBase编号: 578676
• 分子式: C24H29N3O3
• 平均质量: 407.50536
• 单一同位素质量: 407.2208918
• SMILES: N1(C(=O)CCC(C(=O)Nc2cc(C(=O)Nc3c(CC)cccc3)ccc2)C1)CCC
• Canonical SMILES: CCCN1CC(CCC1=O)C(=O)Nc1cccc(c1)C(=O)Nc1ccccc1CC
• InChI: InChI=1S/C24H29N3O3/c1-3-14-27-16-19(12-13-22(27)28)24(30)25-20-10-7-9-18(15-20)23(29)26-21-11-6-5-8-17(21)4-2/h5-11,15,19H,3-4,12-14,16H2,1-2H3,(H,25,30)(H,26,29)
• InChIKey: AASMALITPNXJMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(2-ethylphenyl)carbamoyl]phenyl}-6-oxo-1-propylpiperidine-3-carboxamide
• IUPAC传统名: N-{3-[(2-ethylphenyl)carbamoyl]phenyl}-6-oxo-1-propylpiperidine-3-carboxamide
• 别名: N-(3-{[(2-ethylphenyl)amino]carbonyl}phenyl)-6-oxo-1-propylpiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.418455
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8307943
• LogD (pH = 7.4): 3.830794
• Log P: 3.8307946
• 摩尔折射率: 120.5671 cm^3
• 极化性: 44.790947 Å^3
• 极化表面积: 78.51 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: 3.02
• LOG S: -4.75
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7