N-[(3-chloro-4-fluorophenyl)methyl]-1-ethylpiperidine-2-carboxamide

• ChemBase编号: 541788
• 分子式: C15H20ClFN2O
• 平均质量: 298.7835032
• 单一同位素质量: 298.12481917
• SMILES: C(=O)(C1N(CC)CCCC1)NCc1cc(c(cc1)F)Cl
• Canonical SMILES: CCN1CCCCC1C(=O)NCc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C15H20ClFN2O/c1-2-19-8-4-3-5-14(19)15(20)18-10-11-6-7-13(17)12(16)9-11/h6-7,9,14H,2-5,8,10H2,1H3,(H,18,20)
• InChIKey: REKWXBCQOTZUTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chloro-4-fluorophenyl)methyl]-1-ethylpiperidine-2-carboxamide
• IUPAC传统名: N-[(3-chloro-4-fluorophenyl)methyl]-1-ethylpiperidine-2-carboxamide
• 别名: N-(3-chloro-4-fluorobenzyl)-1-ethylpiperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.9090395
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.5387661
• LogD (pH = 7.4): 2.2990706
• Log P: 2.9752364
• 摩尔折射率: 79.0613 cm^3
• 极化性: 30.480335 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 2.76
• LOG S: -3.74
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4