3-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-N-(2,4-dimethoxyphenyl)propanamide

• ChemBase编号: 696148
• 分子式: C23H35N3O4
• 平均质量: 417.5417
• 单一同位素质量: 417.26275662
• SMILES: N1(C(=O)C)CCC(N2CCC(CC2)CCC(=O)Nc2c(cc(cc2)OC)OC)CC1
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CCC1CCN(CC1)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C23H35N3O4/c1-17(27)25-14-10-19(11-15-25)26-12-8-18(9-13-26)4-7-23(28)24-21-6-5-20(29-2)16-22(21)30-3/h5-6,16,18-19H,4,7-15H2,1-3H3,(H,24,28)
• InChIKey: FLAVGWGPCSAFMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-N-(2,4-dimethoxyphenyl)propanamide
• IUPAC传统名: 3-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-N-(2,4-dimethoxyphenyl)propanamide
• 别名: 3-(1'-acetyl-1,4'-bipiperidin-4-yl)-N-(2,4-dimethoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.809718
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1520486
• LogD (pH = 7.4): -1.000876
• Log P: 1.2691101
• 摩尔折射率: 118.4721 cm^3
• 极化性: 45.46969 Å^3
• 极化表面积: 71.11 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: 0.28
• LOG S: -2.86
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5