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

• ChemBase编号: 347711
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: N1(C(=O)CCC=C)CC(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1
• Canonical SMILES: C=CCCC(=O)N1CCCC(C1)C(=O)Nc1ccc(cc1)c1cccc(c1)OC
• InChI: InChI=1S/C24H28N2O3/c1-3-4-10-23(27)26-15-6-8-20(17-26)24(28)25-21-13-11-18(12-14-21)19-7-5-9-22(16-19)29-2/h3,5,7,9,11-14,16,20H,1,4,6,8,10,15,17H2,2H3,(H,25,28)
• InChIKey: FVAPUPDYKUYQMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.922121
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8556228
• LogD (pH = 7.4): 3.855623
• Log P: 3.855623
• 摩尔折射率: 116.2369 cm^3
• 极化性: 45.50239 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 3.94
• LOG S: -5.29
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6