N-(1-cycloheptylpiperidin-3-yl)-2-(3,4,5-trimethoxyphenyl)acetamide

• ChemBase编号: 648398
• 分子式: C23H36N2O4
• 平均质量: 404.54294
• 单一同位素质量: 404.26750764
• SMILES: N1(CC(NC(=O)Cc2cc(c(c(c2)OC)OC)OC)CCC1)C1CCCCCC1
• Canonical SMILES: COc1cc(CC(=O)NC2CCCN(C2)C2CCCCCC2)cc(c1OC)OC
• InChI: InChI=1S/C23H36N2O4/c1-27-20-13-17(14-21(28-2)23(20)29-3)15-22(26)24-18-9-8-12-25(16-18)19-10-6-4-5-7-11-19/h13-14,18-19H,4-12,15-16H2,1-3H3,(H,24,26)
• InChIKey: LYWYIFOIURSXPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptylpiperidin-3-yl)-2-(3,4,5-trimethoxyphenyl)acetamide
• IUPAC传统名: N-(1-cycloheptylpiperidin-3-yl)-2-(3,4,5-trimethoxyphenyl)acetamide
• 别名: N-(1-cycloheptyl-3-piperidinyl)-2-(3,4,5-trimethoxyphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.427613
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.11547021
• LogD (pH = 7.4): 1.1268872
• Log P: 3.282762
• 摩尔折射率: 114.3196 cm^3
• 极化性: 44.94157 Å^3
• 极化表面积: 60.03 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: 5
• 质子供体: 1
• Log P: 3.5
• LOG S: -3.98
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 4