3-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-N,N-dimethylpropane-1-sulfonamide

• ChemBase编号: 517280
• 分子式: C18H28F2N2O2S
• 平均质量: 374.4889264
• 单一同位素质量: 374.18395559
• SMILES: S(=O)(=O)(N(C)C)CCCN1CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: Fc1cccc(c1CCC1CCCN(C1)CCCS(=O)(=O)N(C)C)F
• InChI: InChI=1S/C18H28F2N2O2S/c1-21(2)25(23,24)13-5-12-22-11-4-6-15(14-22)9-10-16-17(19)7-3-8-18(16)20/h3,7-8,15H,4-6,9-14H2,1-2H3
• InChIKey: HLTDTTBDXWKNED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-N,N-dimethylpropane-1-sulfonamide
• IUPAC传统名: 3-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-N,N-dimethylpropane-1-sulfonamide
• 别名: 3-{3-[2-(2,6-difluorophenyl)ethyl]-1-piperidinyl}-N,N-dimethyl-1-propanesulfonamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.39126742
• LogD (pH = 7.4): 1.2993512
• Log P: 2.6665802
• 摩尔折射率: 97.212 cm^3
• 极化性: 37.834484 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.07
• LOG S: -4.4
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7