N-methyl-6-oxo-N-[(4-phenoxyphenyl)methyl]piperidine-3-carboxamide

• ChemBase编号: 579342
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: C(=O)(N(Cc1ccc(Oc2ccccc2)cc1)C)C1CNC(=O)CC1
• Canonical SMILES: O=C1CCC(CN1)C(=O)N(Cc1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C20H22N2O3/c1-22(20(24)16-9-12-19(23)21-13-16)14-15-7-10-18(11-8-15)25-17-5-3-2-4-6-17/h2-8,10-11,16H,9,12-14H2,1H3,(H,21,23)
• InChIKey: ZILWEWLHSUQUGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-oxo-N-[(4-phenoxyphenyl)methyl]piperidine-3-carboxamide
• IUPAC传统名: N-methyl-6-oxo-N-[(4-phenoxyphenyl)methyl]piperidine-3-carboxamide
• 别名: N-methyl-6-oxo-N-(4-phenoxybenzyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.223972
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.108781
• LogD (pH = 7.4): 2.108781
• Log P: 2.108781
• 摩尔折射率: 95.4138 cm^3
• 极化性: 37.071064 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: 1.58
• LOG S: -3.02
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5