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

• ChemBase编号: 447726
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)COC)CCC(C(=O)Nc2ccc(c3cc(ccc3)C)cc2)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)Nc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C22H26N2O3/c1-16-4-3-5-19(14-16)17-6-8-20(9-7-17)23-22(26)18-10-12-24(13-11-18)21(25)15-27-2/h3-9,14,18H,10-13,15H2,1-2H3,(H,23,26)
• InChIKey: NXDJPJGWPHFVBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyacetyl)-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(2-methoxyacetyl)-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide
• 别名: 1-(methoxyacetyl)-N-(3'-methyl-4-biphenylyl)-4-piperidinecarboxamide

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): 2.9110014
• LogD (pH = 7.4): 2.9110014
• Log P: 2.9110014
• 摩尔折射率: 107.5493 cm^3
• 极化性: 41.986866 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: 2.53
• LOG S: -4.48
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4