N-ethyl-2,3-difluoro-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}benzamide

• ChemBase编号: 511311
• 分子式: C21H31F2N3O
• 平均质量: 379.4871464
• 单一同位素质量: 379.24351907
• SMILES: c1(C(=O)N(CC2CCN(C3CCN(CC3)C)CC2)CC)c(c(F)ccc1)F
• Canonical SMILES: CCN(C(=O)c1cccc(c1F)F)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C21H31F2N3O/c1-3-25(21(27)18-5-4-6-19(22)20(18)23)15-16-7-13-26(14-8-16)17-9-11-24(2)12-10-17/h4-6,16-17H,3,7-15H2,1-2H3
• InChIKey: UJKSSZSKWRNPHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2,3-difluoro-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}benzamide
• IUPAC传统名: N-ethyl-2,3-difluoro-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}benzamide
• 别名: N-ethyl-2,3-difluoro-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.657103
• LogD (pH = 7.4): -0.33066314
• Log P: 2.427663
• 摩尔折射率: 105.8314 cm^3
• 极化性: 39.866318 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 1.76
• LOG S: -2.47
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4