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

• ChemBase编号: 503154
• 分子式: C22H34FN3O
• 平均质量: 375.5232632
• 单一同位素质量: 375.26859094
• SMILES: C(=O)(N(CC1CCN(C2CCN(CC2)C)CC1)CC)Cc1c(F)cccc1
• Canonical SMILES: CCN(C(=O)Cc1ccccc1F)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C22H34FN3O/c1-3-25(22(27)16-19-6-4-5-7-21(19)23)17-18-8-14-26(15-9-18)20-10-12-24(2)13-11-20/h4-7,18,20H,3,8-17H2,1-2H3
• InChIKey: ZDVWKXCLFXCSCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(2-fluorophenyl)-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}acetamide
• IUPAC传统名: N-ethyl-2-(2-fluorophenyl)-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}acetamide
• 别名: N-ethyl-2-(2-fluorophenyl)-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.8196397
• LogD (pH = 7.4): -0.4931998
• Log P: 2.2651265
• 摩尔折射率: 109.6664 cm^3
• 极化性: 42.243843 Å^3
• 极化表面积: 26.79 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: 1.94
• LOG S: -2.02
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5