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

• ChemBase编号: 316059
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)COC)CC(C(=O)Nc2cc(c3cc(ccc3)C)ccc2)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C22H26N2O3/c1-16-6-3-7-17(12-16)18-8-4-10-20(13-18)23-22(26)19-9-5-11-24(14-19)21(25)15-27-2/h3-4,6-8,10,12-13,19H,5,9,11,14-15H2,1-2H3,(H,23,26)
• InChIKey: REVHMGTWRWFDHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.834166
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.066909
• LogD (pH = 7.4): 3.0669088
• Log P: 3.066909
• 摩尔折射率: 107.3953 cm^3
• 极化性: 41.987984 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: 3.71
• LOG S: -4.49
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4