2-(2,6-difluorophenyl)-N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methylacetamide

• ChemBase编号: 507297
• 分子式: C23H26F2N2O
• 平均质量: 384.4621464
• 单一同位素质量: 384.2013199
• SMILES: C(=O)(Cc1c(F)cccc1F)N(C1CN(C2Cc3c(C2)cccc3)CCC1)C
• Canonical SMILES: CN(C(=O)Cc1c(F)cccc1F)C1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H26F2N2O/c1-26(23(28)14-20-21(24)9-4-10-22(20)25)18-8-5-11-27(15-18)19-12-16-6-2-3-7-17(16)13-19/h2-4,6-7,9-10,18-19H,5,8,11-15H2,1H3
• InChIKey: PFLPYGJBPKKLIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-difluorophenyl)-N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methylacetamide
• IUPAC传统名: 2-(2,6-difluorophenyl)-N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methylacetamide
• 别名: 2-(2,6-difluorophenyl)-N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N-methylacetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0071282
• LogD (pH = 7.4): 2.6587145
• Log P: 4.133806
• 摩尔折射率: 106.9917 cm^3
• 极化性: 40.610016 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: 4.26
• LOG S: -4.59
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4