2-(2-chloro-4-fluorophenyl)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]acetamide

• ChemBase编号: 439856
• 分子式: C19H27ClFN3O
• 平均质量: 367.8885832
• 单一同位素质量: 367.1826684
• SMILES: N1(C2CCN(CC2)C)CC(NC(=O)Cc2c(cc(cc2)F)Cl)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C19H27ClFN3O/c1-23-9-6-17(7-10-23)24-8-2-3-16(13-24)22-19(25)11-14-4-5-15(21)12-18(14)20/h4-5,12,16-17H,2-3,6-11,13H2,1H3,(H,22,25)
• InChIKey: BCJIMRZKNTXIFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-fluorophenyl)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]acetamide
• IUPAC传统名: 2-(2-chloro-4-fluorophenyl)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]acetamide
• 别名: 2-(2-chloro-4-fluorophenyl)-N-(1'-methyl-1,4'-bipiperidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.049082
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5226634
• LogD (pH = 7.4): 0.13282955
• Log P: 2.2854893
• 摩尔折射率: 99.7871 cm^3
• 极化性: 38.611176 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -2.99
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4