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

• ChemBase编号: 485287
• 分子式: C24H30N2O3
• 平均质量: 394.5066
• 单一同位素质量: 394.22564283
• SMILES: N1(C(=O)CC(C)C)CC(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN(C1)C(=O)CC(C)C
• InChI: InChI=1S/C24H30N2O3/c1-17(2)14-23(27)26-13-5-7-20(16-26)24(28)25-21-11-9-18(10-12-21)19-6-4-8-22(15-19)29-3/h4,6,8-12,15,17,20H,5,7,13-14,16H2,1-3H3,(H,25,28)
• InChIKey: NSOLNPZTHBMFJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-methoxyphenyl)phenyl]-1-(3-methylbutanoyl)piperidine-3-carboxamide
• IUPAC传统名: N-[4-(3-methoxyphenyl)phenyl]-1-(3-methylbutanoyl)piperidine-3-carboxamide
• 别名: N-(3'-methoxy-4-biphenylyl)-1-(3-methylbutanoyl)-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): 4.0020614
• LogD (pH = 7.4): 4.0020614
• Log P: 4.0020614
• 摩尔折射率: 116.1404 cm^3
• 极化性: 45.739548 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.29
• LOG S: -5.66
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4