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

• ChemBase编号: 378544
• 分子式: C24H24N2O3
• 平均质量: 388.45896
• 单一同位素质量: 388.17869264
• SMILES: N1(C(=O)c2cocc2)CC(C(=O)Nc2cc(c3cc(ccc3)C)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1cocc1)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C24H24N2O3/c1-17-5-2-6-18(13-17)19-7-3-9-22(14-19)25-23(27)20-8-4-11-26(15-20)24(28)21-10-12-29-16-21/h2-3,5-7,9-10,12-14,16,20H,4,8,11,15H2,1H3,(H,25,27)
• InChIKey: UHVSRWPTRCLEST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-3-carbonyl)-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(furan-3-carbonyl)-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide
• 别名: 1-(3-furoyl)-N-(3'-methyl-3-biphenylyl)-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): 4.2354503
• LogD (pH = 7.4): 4.2354503
• Log P: 4.2354507
• 摩尔折射率: 114.1258 cm^3
• 极化性: 43.85337 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: 4.2
• LOG S: -6.15
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 4