1-(4,4-difluoropiperidin-1-yl)-2-(2,3-dihydro-1H-inden-1-yl)ethan-1-one

• ChemBase编号: 584429
• 分子式: C16H19F2NO
• 平均质量: 279.3249664
• 单一同位素质量: 279.14347067
• SMILES: C(=O)(N1CCC(CC1)(F)F)CC1c2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCC(CC1)(F)F)CC1CCc2c1cccc2
• InChI: InChI=1S/C16H19F2NO/c17-16(18)7-9-19(10-8-16)15(20)11-13-6-5-12-3-1-2-4-14(12)13/h1-4,13H,5-11H2
• InChIKey: PBLSGMFVQPWMQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,4-difluoropiperidin-1-yl)-2-(2,3-dihydro-1H-inden-1-yl)ethan-1-one
• IUPAC传统名: 1-(4,4-difluoropiperidin-1-yl)-2-(2,3-dihydro-1H-inden-1-yl)ethanone
• 别名: 1-(2,3-dihydro-1H-inden-1-ylacetyl)-4,4-difluoropiperidine

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.1024106
• LogD (pH = 7.4): 3.1024108
• Log P: 3.1024108
• 摩尔折射率: 72.9724 cm^3
• 极化性: 27.842194 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.69
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 2