N-(2-{1-[(3-chloro-4-fluorophenyl)methyl]piperidin-2-yl}ethyl)acetamide

• ChemBase编号: 714971
• 分子式: C16H22ClFN2O
• 平均质量: 312.8100832
• 单一同位素质量: 312.14046923
• SMILES: N1(Cc2cc(c(cc2)F)Cl)C(CCNC(=O)C)CCCC1
• Canonical SMILES: CC(=O)NCCC1CCCCN1Cc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C16H22ClFN2O/c1-12(21)19-8-7-14-4-2-3-9-20(14)11-13-5-6-16(18)15(17)10-13/h5-6,10,14H,2-4,7-9,11H2,1H3,(H,19,21)
• InChIKey: QPMKYVVETOMHMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[(3-chloro-4-fluorophenyl)methyl]piperidin-2-yl}ethyl)acetamide
• IUPAC传统名: N-(2-{1-[(3-chloro-4-fluorophenyl)methyl]piperidin-2-yl}ethyl)acetamide
• 别名: N-{2-[1-(3-chloro-4-fluorobenzyl)-2-piperidinyl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.781718
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.49653718
• LogD (pH = 7.4): 2.1943967
• Log P: 2.6533449
• 摩尔折射率: 83.6931 cm^3
• 极化性: 32.314426 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.62
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5