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

• ChemBase编号: 754562
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: N1(C(=O)CCOC)CC(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1
• Canonical SMILES: COCCC(=O)N1CCCC(C1)C(=O)Nc1ccc(cc1)c1cccc(c1)OC
• InChI: InChI=1S/C23H28N2O4/c1-28-14-12-22(26)25-13-4-6-19(16-25)23(27)24-20-10-8-17(9-11-20)18-5-3-7-21(15-18)29-2/h3,5,7-11,15,19H,4,6,12-14,16H2,1-2H3,(H,24,27)
• InChIKey: ZOQMOMOZSPRHDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-methoxyphenyl)phenyl]-1-(3-methoxypropanoyl)piperidine-3-carboxamide
• IUPAC传统名: N-[4-(3-methoxyphenyl)phenyl]-1-(3-methoxypropanoyl)piperidine-3-carboxamide
• 别名: N-(3'-methoxy-4-biphenylyl)-1-(3-methoxypropanoyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.922121
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.632829
• LogD (pH = 7.4): 2.632829
• Log P: 2.6328292
• 摩尔折射率: 113.5167 cm^3
• 极化性: 44.57285 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.34
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5