3-ethoxy-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-4-(prop-2-en-1-yloxy)benzamide

• ChemBase编号: 509970
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: C(=O)(c1cc(c(cc1)OCC=C)OCC)NCCN1C(CO)CCCC1
• Canonical SMILES: C=CCOc1ccc(cc1OCC)C(=O)NCCN1CCCCC1CO
• InChI: InChI=1S/C20H30N2O4/c1-3-13-26-18-9-8-16(14-19(18)25-4-2)20(24)21-10-12-22-11-6-5-7-17(22)15-23/h3,8-9,14,17,23H,1,4-7,10-13,15H2,2H3,(H,21,24)
• InChIKey: CMNZRMBURVMPKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethoxy-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-4-(prop-2-en-1-yloxy)benzamide
• IUPAC传统名: 3-ethoxy-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-4-(prop-2-en-1-yloxy)benzamide
• 别名: 4-(allyloxy)-3-ethoxy-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.545309
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.44593942
• LogD (pH = 7.4): 1.3220886
• Log P: 2.058953
• 摩尔折射率: 102.9944 cm^3
• 极化性: 39.632328 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.07
• LOG S: -4.46
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 10