3,5-dimethoxy-N-{[1-(pent-4-enoyl)piperidin-3-yl]methyl}benzamide

• ChemBase编号: 327093
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1(C(=O)CCC=C)CC(CNC(=O)c2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: C=CCCC(=O)N1CCCC(C1)CNC(=O)c1cc(OC)cc(c1)OC
• InChI: InChI=1S/C20H28N2O4/c1-4-5-8-19(23)22-9-6-7-15(14-22)13-21-20(24)16-10-17(25-2)12-18(11-16)26-3/h4,10-12,15H,1,5-9,13-14H2,2-3H3,(H,21,24)
• InChIKey: ABTVSHWUTLZHCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethoxy-N-{[1-(pent-4-enoyl)piperidin-3-yl]methyl}benzamide
• IUPAC传统名: 3,5-dimethoxy-N-{[1-(pent-4-enoyl)piperidin-3-yl]methyl}benzamide
• 别名: 3,5-dimethoxy-N-{[1-(4-pentenoyl)-3-piperidinyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.219591
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7737621
• LogD (pH = 7.4): 1.7737627
• Log P: 1.7737628
• 摩尔折射率: 101.274 cm^3
• 极化性: 38.70174 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -4.12
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6