3-[1-(3-methoxy-4-methylbenzoyl)piperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide

• ChemBase编号: 787939
• 分子式: C24H37N3O3
• 平均质量: 415.56888
• 单一同位素质量: 415.28349206
• SMILES: N1(C(=O)c2cc(c(cc2)C)OC)CC(CCC(=O)N(C2CCN(CC2)C)C)CCC1
• Canonical SMILES: COc1cc(ccc1C)C(=O)N1CCCC(C1)CCC(=O)N(C1CCN(CC1)C)C
• InChI: InChI=1S/C24H37N3O3/c1-18-7-9-20(16-22(18)30-4)24(29)27-13-5-6-19(17-27)8-10-23(28)26(3)21-11-14-25(2)15-12-21/h7,9,16,19,21H,5-6,8,10-15,17H2,1-4H3
• InChIKey: IVDXKHICLVPKJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8424927
• LogD (pH = 7.4): 0.898066
• Log P: 2.0784385
• 摩尔折射率: 120.9819 cm^3
• 极化性: 46.343784 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 1.43
• LOG S: -2.67
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5