3-[1-(2,4-dimethoxybenzoyl)piperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide

• ChemBase编号: 845643
• 分子式: C24H37N3O4
• 平均质量: 431.56828
• 单一同位素质量: 431.27840668
• SMILES: C(=O)(c1c(cc(cc1)OC)OC)N1CC(CCC(=O)N(C2CCN(CC2)C)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)OC)C(=O)N1CCCC(C1)CCC(=O)N(C1CCN(CC1)C)C
• InChI: InChI=1S/C24H37N3O4/c1-25-14-11-19(12-15-25)26(2)23(28)10-7-18-6-5-13-27(17-18)24(29)21-9-8-20(30-3)16-22(21)31-4/h8-9,16,18-19H,5-7,10-15,17H2,1-4H3
• InChIKey: CKWYFLHMJBGWJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,4-dimethoxybenzoyl)piperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• IUPAC传统名: 3-[1-(2,4-dimethoxybenzoyl)piperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• 别名: 3-[1-(2,4-dimethoxybenzoyl)-3-piperidinyl]-N-methyl-N-(1-methyl-4-piperidinyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5135853
• LogD (pH = 7.4): 0.22697334
• Log P: 1.4073459
• 摩尔折射率: 122.4039 cm^3
• 极化性: 47.10539 Å^3
• 极化表面积: 62.32 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: 0
• Log P: 0.96
• LOG S: -1.62
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5