1-[3-(4-methoxyphenyl)-3-phenylpropanoyl]piperidine-4-carboxamide

• ChemBase编号: 573533
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C(=O)(N1CCC(C(=O)N)CC1)CC(c1ccc(cc1)OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)C(c1ccccc1)CC(=O)N1CCC(CC1)C(=O)N
• InChI: InChI=1S/C22H26N2O3/c1-27-19-9-7-17(8-10-19)20(16-5-3-2-4-6-16)15-21(25)24-13-11-18(12-14-24)22(23)26/h2-10,18,20H,11-15H2,1H3,(H2,23,26)
• InChIKey: RRGQRJLKSGAHGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.028614
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.225292
• LogD (pH = 7.4): 2.2252922
• Log P: 2.2252922
• 摩尔折射率: 104.8931 cm^3
• 极化性: 40.697613 Å^3
• 极化表面积: 72.63 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: 1.0
• LOG S: -3.19
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 5