N-[2-(3-hydroxypiperidin-1-yl)ethyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 438778
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C(=O)(c1cc(OCC(=C)C)ccc1)NCCN1CC(O)CCC1
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)NCCN1CCCC(C1)O
• InChI: InChI=1S/C18H26N2O3/c1-14(2)13-23-17-7-3-5-15(11-17)18(22)19-8-10-20-9-4-6-16(21)12-20/h3,5,7,11,16,21H,1,4,6,8-10,12-13H2,2H3,(H,19,22)
• InChIKey: QEUDBVPQRURQBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-hydroxypiperidin-1-yl)ethyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-[2-(3-hydroxypiperidin-1-yl)ethyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-[2-(3-hydroxypiperidin-1-yl)ethyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.40768
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.59288913
• LogD (pH = 7.4): 1.1316887
• Log P: 1.658609
• 摩尔折射率: 91.4636 cm^3
• 极化性: 35.267673 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.64
• LOG S: -3.78
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7