N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-1-(2-methoxyacetyl)piperidine-4-carboxamide

• ChemBase编号: 790200
• 分子式: C18H24ClFN2O3
• 平均质量: 370.8461632
• 单一同位素质量: 370.14594854
• SMILES: c1(CN(C(=O)C2CCN(C(=O)COC)CC2)CC)c(F)cccc1Cl
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N(Cc1c(F)cccc1Cl)CC
• InChI: InChI=1S/C18H24ClFN2O3/c1-3-21(11-14-15(19)5-4-6-16(14)20)18(24)13-7-9-22(10-8-13)17(23)12-25-2/h4-6,13H,3,7-12H2,1-2H3
• InChIKey: ALYKDLZZWWBMKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-1-(2-methoxyacetyl)piperidine-4-carboxamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-1-(2-methoxyacetyl)piperidine-4-carboxamide
• 别名: N-(2-chloro-6-fluorobenzyl)-N-ethyl-1-(methoxyacetyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 19.836779
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7844898
• LogD (pH = 7.4): 1.7844901
• Log P: 1.7844901
• 摩尔折射率: 95.0926 cm^3
• 极化性: 36.43058 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 1.33
• LOG S: -3.04
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6