N-[2-(4-hydroxypiperidin-1-yl)ethyl]-2-(2-methylphenyl)acetamide

• ChemBase编号: 406471
• 分子式: C16H24N2O2
• 平均质量: 276.37396
• 单一同位素质量: 276.18377802
• SMILES: N1(CCC(CC1)O)CCNC(=O)Cc1c(C)cccc1
• Canonical SMILES: OC1CCN(CC1)CCNC(=O)Cc1ccccc1C
• InChI: InChI=1S/C16H24N2O2/c1-13-4-2-3-5-14(13)12-16(20)17-8-11-18-9-6-15(19)7-10-18/h2-5,15,19H,6-12H2,1H3,(H,17,20)
• InChIKey: UIJXCVPYJXCCCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-hydroxypiperidin-1-yl)ethyl]-2-(2-methylphenyl)acetamide
• IUPAC传统名: N-[2-(4-hydroxypiperidin-1-yl)ethyl]-2-(2-methylphenyl)acetamide
• 别名: N-[2-(4-hydroxy-1-piperidinyl)ethyl]-2-(2-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.114594
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4889386
• LogD (pH = 7.4): 0.26046723
• Log P: 0.87785304
• 摩尔折射率: 80.8691 cm^3
• 极化性: 31.28956 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 0.82
• LOG S: -2.03
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5