N-(4-methoxyphenyl)-3-(3-phenylpropanoyl)piperidine-1-carboxamide

• ChemBase编号: 336898
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C(=O)(N1CC(C(=O)CCc2ccccc2)CCC1)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)N1CCCC(C1)C(=O)CCc1ccccc1
• InChI: InChI=1S/C22H26N2O3/c1-27-20-12-10-19(11-13-20)23-22(26)24-15-5-8-18(16-24)21(25)14-9-17-6-3-2-4-7-17/h2-4,6-7,10-13,18H,5,8-9,14-16H2,1H3,(H,23,26)
• InChIKey: DCPYMSHZXZVBJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxyphenyl)-3-(3-phenylpropanoyl)piperidine-1-carboxamide
• IUPAC传统名: N-(4-methoxyphenyl)-3-(3-phenylpropanoyl)piperidine-1-carboxamide
• 别名: N-(4-methoxyphenyl)-3-(3-phenylpropanoyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.041148
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0046434
• LogD (pH = 7.4): 4.0046434
• Log P: 4.0046434
• 摩尔折射率: 106.9562 cm^3
• 极化性: 40.68761 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.21
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6