1-methyl-6-oxo-N-[2-(3-phenoxyphenyl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 452914
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(=O)CCC(C(=O)NCCc2cc(Oc3ccccc3)ccc2)C1)C
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C)NCCc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C21H24N2O3/c1-23-15-17(10-11-20(23)24)21(25)22-13-12-16-6-5-9-19(14-16)26-18-7-3-2-4-8-18/h2-9,14,17H,10-13,15H2,1H3,(H,22,25)
• InChIKey: BAUKVXIUIHAEQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-oxo-N-[2-(3-phenoxyphenyl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-methyl-6-oxo-N-[2-(3-phenoxyphenyl)ethyl]piperidine-3-carboxamide
• 别名: 1-methyl-6-oxo-N-[2-(3-phenoxyphenyl)ethyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.426925
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3974423
• LogD (pH = 7.4): 2.3974423
• Log P: 2.3974423
• 摩尔折射率: 100.1688 cm^3
• 极化性: 38.914738 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: 2.73
• LOG S: -4.1
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6