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

• ChemBase编号: 462184
• 分子式: C16H22Cl2N2O
• 平均质量: 329.26468
• 单一同位素质量: 328.11091869
• SMILES: N1(C(CCC(=O)NCc2c(cc(cc2)Cl)Cl)CCCC1)C
• Canonical SMILES: O=C(NCc1ccc(cc1Cl)Cl)CCC1CCCCN1C
• InChI: InChI=1S/C16H22Cl2N2O/c1-20-9-3-2-4-14(20)7-8-16(21)19-11-12-5-6-13(17)10-15(12)18/h5-6,10,14H,2-4,7-9,11H2,1H3,(H,19,21)
• InChIKey: LPGRRBPYCBXCER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.42

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.307526
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.065553896
• LogD (pH = 7.4): 1.3427155
• Log P: 3.453256
• 摩尔折射率: 88.2804 cm^3
• 极化性: 34.49239 Å^3
• 极化表面积: 32.34 Å^2