3-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-N,N-dimethylpropane-1-sulfonamide

• ChemBase编号: 847517
• 分子式: C18H29FN2O2S
• 平均质量: 356.4984632
• 单一同位素质量: 356.1933774
• SMILES: S(=O)(=O)(N(C)C)CCCN1CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)CCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C18H29FN2O2S/c1-20(2)24(22,23)14-4-13-21-12-3-5-17(15-21)7-6-16-8-10-18(19)11-9-16/h8-11,17H,3-7,12-15H2,1-2H3
• InChIKey: VWHZZHLOCPVLTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-N,N-dimethylpropane-1-sulfonamide
• IUPAC传统名: 3-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-N,N-dimethylpropane-1-sulfonamide
• 别名: 3-{3-[2-(4-fluorophenyl)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): -0.6755093
• LogD (pH = 7.4): 0.91932005
• Log P: 2.5238783
• 摩尔折射率: 96.9956 cm^3
• 极化性: 38.12054 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: 3.98
• LOG S: -4.19
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7