N-[2-(4-hydroxypiperidin-1-yl)ethyl]-4-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 710463
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C(=O)(c1ccc(OCC(=C)C)cc1)NCCN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)CCNC(=O)c1ccc(cc1)OCC(=C)C
• InChI: InChI=1S/C18H26N2O3/c1-14(2)13-23-17-5-3-15(4-6-17)18(22)19-9-12-20-10-7-16(21)8-11-20/h3-6,16,21H,1,7-13H2,2H3,(H,19,22)
• InChIKey: JTIPLILAVLIQNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-hydroxypiperidin-1-yl)ethyl]-4-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-[2-(4-hydroxypiperidin-1-yl)ethyl]-4-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-[2-(4-hydroxypiperidin-1-yl)ethyl]-4-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.805723
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9787233
• LogD (pH = 7.4): 0.72619015
• Log P: 1.2012061
• 摩尔折射率: 91.6844 cm^3
• 极化性: 35.267063 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: 1.76
• LOG S: -3.02
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7