1-[(3-acetylphenyl)methyl]-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 679749
• 分子式: C28H30N2O2
• 平均质量: 426.55
• 单一同位素质量: 426.23072821
• SMILES: C(=O)(Nc1ccc(c2cc(ccc2)C)cc1)C1CCN(Cc2cc(C(=O)C)ccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cccc(c1)C(=O)C)Nc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C28H30N2O2/c1-20-5-3-8-26(17-20)23-9-11-27(12-10-23)29-28(32)24-13-15-30(16-14-24)19-22-6-4-7-25(18-22)21(2)31/h3-12,17-18,24H,13-16,19H2,1-2H3,(H,29,32)
• InChIKey: ORDASLITCHSRQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-acetylphenyl)methyl]-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(3-acetylphenyl)methyl]-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide
• 别名: 1-(3-acetylbenzyl)-N-(3'-methyl-4-biphenylyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.990175
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9760804
• LogD (pH = 7.4): 4.676254
• Log P: 5.1403494
• 摩尔折射率: 131.8401 cm^3
• 极化性: 51.332344 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.83
• LOG S: -6.22
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6