1-(2-methylfuran-3-carbonyl)-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 737817
• 分子式: C25H26N2O3
• 平均质量: 402.48554
• 单一同位素质量: 402.1943427
• SMILES: c1(C(=O)N2CC(C(=O)Nc3cc(c4cc(ccc4)C)ccc3)CCC2)c(occ1)C
• Canonical SMILES: Cc1cccc(c1)c1cccc(c1)NC(=O)C1CCCN(C1)C(=O)c1ccoc1C
• InChI: InChI=1S/C25H26N2O3/c1-17-6-3-7-19(14-17)20-8-4-10-22(15-20)26-24(28)21-9-5-12-27(16-21)25(29)23-11-13-30-18(23)2/h3-4,6-8,10-11,13-15,21H,5,9,12,16H2,1-2H3,(H,26,28)
• InChIKey: VUVNDAWEEDNVQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylfuran-3-carbonyl)-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(2-methylfuran-3-carbonyl)-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide
• 别名: N-(3'-methyl-3-biphenylyl)-1-(2-methyl-3-furoyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.834159
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.435012
• LogD (pH = 7.4): 4.435012
• Log P: 4.435012
• 摩尔折射率: 119.2755 cm^3
• 极化性: 45.621067 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.7
• LOG S: -6.45
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 4