N-(butan-2-yl)-N-[(4-methylphenyl)methyl]-3-(1-methylpiperidin-4-yl)propanamide

• ChemBase编号: 319436
• 分子式: C21H34N2O
• 平均质量: 330.50746
• 单一同位素质量: 330.26711372
• SMILES: N(C(=O)CCC1CCN(CC1)C)(Cc1ccc(cc1)C)C(CC)C
• Canonical SMILES: CCC(N(C(=O)CCC1CCN(CC1)C)Cc1ccc(cc1)C)C
• InChI: InChI=1S/C21H34N2O/c1-5-18(3)23(16-20-8-6-17(2)7-9-20)21(24)11-10-19-12-14-22(4)15-13-19/h6-9,18-19H,5,10-16H2,1-4H3
• InChIKey: MQKVADBLZGXTRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-N-[(4-methylphenyl)methyl]-3-(1-methylpiperidin-4-yl)propanamide
• IUPAC传统名: N-[(4-methylphenyl)methyl]-3-(1-methylpiperidin-4-yl)-N-(sec-butyl)propanamide
• 别名: N-(sec-butyl)-N-(4-methylbenzyl)-3-(1-methylpiperidin-4-yl)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.70079654
• LogD (pH = 7.4): 2.0294695
• Log P: 4.0706596
• 摩尔折射率: 102.5069 cm^3
• 极化性: 39.910435 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.87
• LOG S: -4.91
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7