({4-[1-(2,3-difluorobenzoyl)piperidin-2-yl]phenyl}methyl)dimethylamine

• ChemBase编号: 449061
• 分子式: C21H24F2N2O
• 平均质量: 358.4248664
• 单一同位素质量: 358.18566984
• SMILES: C(=O)(N1C(c2ccc(CN(C)C)cc2)CCCC1)c1c(c(F)ccc1)F
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)c1cccc(c1F)F)C
• InChI: InChI=1S/C21H24F2N2O/c1-24(2)14-15-9-11-16(12-10-15)19-8-3-4-13-25(19)21(26)17-6-5-7-18(22)20(17)23/h5-7,9-12,19H,3-4,8,13-14H2,1-2H3
• InChIKey: BRBYQDYMVZORKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[1-(2,3-difluorobenzoyl)piperidin-2-yl]phenyl}methyl)dimethylamine
• IUPAC传统名: ({4-[1-(2,3-difluorobenzoyl)piperidin-2-yl]phenyl}methyl)dimethylamine
• 别名: 1-{4-[1-(2,3-difluorobenzoyl)-2-piperidinyl]phenyl}-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.97569877
• LogD (pH = 7.4): 2.6059568
• Log P: 4.132645
• 摩尔折射率: 100.3301 cm^3
• 极化性: 37.591038 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.56
• LOG S: -4.0
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4