N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-3-(piperidin-3-yl)benzamide

• ChemBase编号: 693789
• 分子式: C21H24ClFN2O
• 平均质量: 374.8794632
• 单一同位素质量: 374.1561193
• SMILES: c1(CN(C(=O)c2cc(C3CNCCC3)ccc2)CC)c(F)cccc1Cl
• Canonical SMILES: CCN(C(=O)c1cccc(c1)C1CCCNC1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C21H24ClFN2O/c1-2-25(14-18-19(22)9-4-10-20(18)23)21(26)16-7-3-6-15(12-16)17-8-5-11-24-13-17/h3-4,6-7,9-10,12,17,24H,2,5,8,11,13-14H2,1H3
• InChIKey: BQMUFEATOVGXAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-3-(piperidin-3-yl)benzamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-3-(piperidin-3-yl)benzamide
• 别名: N-(2-chloro-6-fluorobenzyl)-N-ethyl-3-piperidin-3-ylbenzamide

理论计算性质

JChem

• LogD (pH = 5.5): 1.0662342
• LogD (pH = 7.4): 1.809755
• Log P: 4.2822847
• 摩尔折射率: 104.6562 cm^3
• 极化性: 39.72853 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
• 质子受体: 2
• 质子供体: 1

Provided by Chembridge

• Log P: 3.28
• LOG S: -4.73
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 1