1-(cyclopent-1-ene-1-carbonyl)-N-[4-(3-methoxyphenyl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 832247
• 分子式: C25H28N2O3
• 平均质量: 404.50142
• 单一同位素质量: 404.20999277
• SMILES: N1(C(=O)C2=CCCC2)CC(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN(C1)C(=O)C1=CCCC1
• InChI: InChI=1S/C25H28N2O3/c1-30-23-10-4-8-20(16-23)18-11-13-22(14-12-18)26-24(28)21-9-5-15-27(17-21)25(29)19-6-2-3-7-19/h4,6,8,10-14,16,21H,2-3,5,7,9,15,17H2,1H3,(H,26,28)
• InChIKey: MNNZEMPDJOAYER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.922112
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0892577
• LogD (pH = 7.4): 4.089259
• Log P: 4.089259
• 摩尔折射率: 119.841 cm^3
• 极化性: 46.611877 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.82
• LOG S: -6.15
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4