N-[2-(1-{[5-chloro-2-(trifluoromethyl)phenyl]methyl}piperidin-2-yl)ethyl]acetamide

• ChemBase编号: 410549
• 分子式: C17H22ClF3N2O
• 平均质量: 362.8175896
• 单一同位素质量: 362.13727567
• SMILES: C(c1c(CN2C(CCNC(=O)C)CCCC2)cc(cc1)Cl)(F)(F)F
• Canonical SMILES: CC(=O)NCCC1CCCCN1Cc1cc(Cl)ccc1C(F)(F)F
• InChI: InChI=1S/C17H22ClF3N2O/c1-12(24)22-8-7-15-4-2-3-9-23(15)11-13-10-14(18)5-6-16(13)17(19,20)21/h5-6,10,15H,2-4,7-9,11H2,1H3,(H,22,24)
• InChIKey: UZJXXAUXOPRGAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-{[5-chloro-2-(trifluoromethyl)phenyl]methyl}piperidin-2-yl)ethyl]acetamide
• IUPAC传统名: N-[2-(1-{[5-chloro-2-(trifluoromethyl)phenyl]methyl}piperidin-2-yl)ethyl]acetamide
• 别名: N-(2-{1-[5-chloro-2-(trifluoromethyl)benzyl]-2-piperidinyl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.711502
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4225999
• LogD (pH = 7.4): 3.049043
• Log P: 3.3884914
• 摩尔折射率: 89.4504 cm^3
• 极化性: 33.701088 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.39
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6