4,4-difluoro-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidine

• ChemBase编号: 474749
• 分子式: C15H19F2NO2
• 平均质量: 283.3136664
• 单一同位素质量: 283.13838529
• SMILES: C1(CCN(Cc2cc3c(cc2C)OCCO3)CC1)(F)F
• Canonical SMILES: FC1(F)CCN(CC1)Cc1cc2OCCOc2cc1C
• InChI: InChI=1S/C15H19F2NO2/c1-11-8-13-14(20-7-6-19-13)9-12(11)10-18-4-2-15(16,17)3-5-18/h8-9H,2-7,10H2,1H3
• InChIKey: RWTXKMUVBPQPQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4-difluoro-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidine
• IUPAC传统名: 4,4-difluoro-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidine
• 别名: 4,4-difluoro-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8337404
• LogD (pH = 7.4): 2.537833
• Log P: 3.0109205
• 摩尔折射率: 72.2019 cm^3
• 极化性: 27.69853 Å^3
• 极化表面积: 21.7 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: 3
• 质子供体: 0
• Log P: 1.7
• LOG S: -1.71
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 2