2-(2,5-dimethoxyphenyl)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]acetamide

• ChemBase编号: 780633
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1(C2CCN(CC2)C)CC(NC(=O)Cc2c(ccc(c2)OC)OC)CCC1
• Canonical SMILES: COc1ccc(cc1CC(=O)NC1CCCN(C1)C1CCN(CC1)C)OC
• InChI: InChI=1S/C21H33N3O3/c1-23-11-8-18(9-12-23)24-10-4-5-17(15-24)22-21(25)14-16-13-19(26-2)6-7-20(16)27-3/h6-7,13,17-18H,4-5,8-12,14-15H2,1-3H3,(H,22,25)
• InChIKey: AHCAQLJCFQFMQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethoxyphenyl)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]acetamide
• IUPAC传统名: 2-(2,5-dimethoxyphenyl)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]acetamide
• 别名: 2-(2,5-dimethoxyphenyl)-N-(1'-methyl-1,4'-bipiperidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.521442
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5789838
• LogD (pH = 7.4): -0.92244416
• Log P: 1.2234002
• 摩尔折射率: 107.6923 cm^3
• 极化性: 42.10377 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -1.94
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4