N-[4-(3-methylphenyl)phenyl]-1-(oxolane-2-carbonyl)piperidine-4-carboxamide

• ChemBase编号: 478814
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: C(=O)(N1CCC(C(=O)Nc2ccc(c3cc(ccc3)C)cc2)CC1)C1OCCC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCO1)Nc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C24H28N2O3/c1-17-4-2-5-20(16-17)18-7-9-21(10-8-18)25-23(27)19-11-13-26(14-12-19)24(28)22-6-3-15-29-22/h2,4-5,7-10,16,19,22H,3,6,11-15H2,1H3,(H,25,27)
• InChIKey: HCHXNQVJRBDNSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-methylphenyl)phenyl]-1-(oxolane-2-carbonyl)piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3-methylphenyl)phenyl]-1-(oxolane-2-carbonyl)piperidine-4-carboxamide
• 别名: N-(3'-methylbiphenyl-4-yl)-1-(tetrahydrofuran-2-ylcarbonyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.993863
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5287554
• LogD (pH = 7.4): 3.5287552
• Log P: 3.5287554
• 摩尔折射率: 114.8356 cm^3
• 极化性: 44.94176 Å^3
• 极化表面积: 58.64 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: 3.28
• LOG S: -4.86
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4