1-[2-hydroxy-3-(2-methylphenoxy)propanoyl]-4-methylpiperidine-4-carbonitrile

• ChemBase编号: 583250
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: C(=O)(N1CCC(C#N)(CC1)C)C(COc1c(C)cccc1)O
• Canonical SMILES: N#CC1(C)CCN(CC1)C(=O)C(COc1ccccc1C)O
• InChI: InChI=1S/C17H22N2O3/c1-13-5-3-4-6-15(13)22-11-14(20)16(21)19-9-7-17(2,12-18)8-10-19/h3-6,14,20H,7-11H2,1-2H3
• InChIKey: WMNKUTVTHLUNRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-hydroxy-3-(2-methylphenoxy)propanoyl]-4-methylpiperidine-4-carbonitrile
• IUPAC传统名: 1-[2-hydroxy-3-(2-methylphenoxy)propanoyl]-4-methylpiperidine-4-carbonitrile
• 别名: 1-[2-hydroxy-3-(2-methylphenoxy)propanoyl]-4-methylpiperidine-4-carbonitrile

理论计算性质

JChem

• Acid pKa: 12.380028
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6563168
• LogD (pH = 7.4): 1.6563123
• Log P: 1.6563169
• 摩尔折射率: 83.1624 cm^3
• 极化性: 32.139645 Å^3
• 极化表面积: 73.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.37
• 极化表面积: 73.56 Å^2
• 可自由旋转的化学键: 4