N-(1-{1-[(2,6-difluorophenyl)methyl]piperidin-4-yl}-2-(4-fluorophenyl)ethyl)-2-(dimethylamino)-N-methylacetamide

• ChemBase编号: 562773
• 分子式: C25H32F3N3O
• 平均质量: 447.5362896
• 单一同位素质量: 447.24974732
• SMILES: c1(CN2CCC(C(N(C(=O)CN(C)C)C)Cc3ccc(F)cc3)CC2)c(F)cccc1F
• Canonical SMILES: CN(C(C1CCN(CC1)Cc1c(F)cccc1F)Cc1ccc(cc1)F)C(=O)CN(C)C
• InChI: InChI=1S/C25H32F3N3O/c1-29(2)17-25(32)30(3)24(15-18-7-9-20(26)10-8-18)19-11-13-31(14-12-19)16-21-22(27)5-4-6-23(21)28/h4-10,19,24H,11-17H2,1-3H3
• InChIKey: GYOHOSITGKQTFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(2,6-difluorophenyl)methyl]piperidin-4-yl}-2-(4-fluorophenyl)ethyl)-2-(dimethylamino)-N-methylacetamide
• IUPAC传统名: N-(1-{1-[(2,6-difluorophenyl)methyl]piperidin-4-yl}-2-(4-fluorophenyl)ethyl)-2-(dimethylamino)-N-methylacetamide
• 别名: N~1~-[1-[1-(2,6-difluorobenzyl)-4-piperidinyl]-2-(4-fluorophenyl)ethyl]-N~1~,N~2~,N~2~-trimethylglycinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2800231
• LogD (pH = 7.4): 3.4351742
• Log P: 4.0214496
• 摩尔折射率: 122.257 cm^3
• 极化性: 46.379807 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.54
• LOG S: -2.13
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7