1-cyclohexyl-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methylpiperidine-4-carboxamide

• ChemBase编号: 776925
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: C(=O)(N(CC(=O)c1ccc(cc1)O)C)C1CCN(CC1)C1CCCCC1
• Canonical SMILES: CN(C(=O)C1CCN(CC1)C1CCCCC1)CC(=O)c1ccc(cc1)O
• InChI: InChI=1S/C21H30N2O3/c1-22(15-20(25)16-7-9-19(24)10-8-16)21(26)17-11-13-23(14-12-17)18-5-3-2-4-6-18/h7-10,17-18,24H,2-6,11-15H2,1H3
• InChIKey: IXDCIJFQASCWIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methylpiperidine-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methylpiperidine-4-carboxamide
• 别名: 1-cyclohexyl-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methyl-4-piperidinecarboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 7.7175326
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.51118094
• LogD (pH = 7.4): 0.97556907
• Log P: 1.2917489
• 摩尔折射率: 102.8824 cm^3
• 极化性: 39.88308 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -3.92
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5