N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-4-(piperidin-3-yl)benzamide

• ChemBase编号: 614717
• 分子式: C21H24ClFN2O
• 平均质量: 374.8794632
• 单一同位素质量: 374.1561193
• SMILES: c1(CN(C(=O)c2ccc(cc2)C2CNCCC2)CC)c(F)cccc1Cl
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)C1CCCNC1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C21H24ClFN2O/c1-2-25(14-18-19(22)6-3-7-20(18)23)21(26)16-10-8-15(9-11-16)17-5-4-12-24-13-17/h3,6-11,17,24H,2,4-5,12-14H2,1H3
• InChIKey: UYUYPNXKRVKVOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-4-(piperidin-3-yl)benzamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-4-(piperidin-3-yl)benzamide
• 别名: N-(2-chloro-6-fluorobenzyl)-N-ethyl-4-piperidin-3-ylbenzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0639719
• LogD (pH = 7.4): 1.776318
• Log P: 4.2822847
• 摩尔折射率: 104.6562 cm^3
• 极化性: 39.728535 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: 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