N-[1-(cyclohexylmethyl)piperidin-3-yl]-2-(3,4,5-trimethoxyphenyl)acetamide

• ChemBase编号: 524877
• 分子式: C23H36N2O4
• 平均质量: 404.54294
• 单一同位素质量: 404.26750764
• SMILES: c1(c(cc(cc1OC)CC(=O)NC1CN(CC2CCCCC2)CCC1)OC)OC
• Canonical SMILES: COc1cc(CC(=O)NC2CCCN(C2)CC2CCCCC2)cc(c1OC)OC
• InChI: InChI=1S/C23H36N2O4/c1-27-20-12-18(13-21(28-2)23(20)29-3)14-22(26)24-19-10-7-11-25(16-19)15-17-8-5-4-6-9-17/h12-13,17,19H,4-11,14-16H2,1-3H3,(H,24,26)
• InChIKey: ASGOUDXWGYJTBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
• 别名: N-[1-(cyclohexylmethyl)-3-piperidinyl]-2-(3,4,5-trimethoxyphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.427572
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.18413526
• LogD (pH = 7.4): 1.2205954
• Log P: 3.153206
• 摩尔折射率: 114.4494 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.65
• LOG S: -4.08
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5