N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methylcyclopropanesulfonamide

• ChemBase编号: 718899
• 分子式: C16H23FN2O2S
• 平均质量: 326.4294232
• 单一同位素质量: 326.14642721
• SMILES: S(=O)(=O)(N(C1CN(Cc2c(F)cccc2)CCC1)C)C1CC1
• Canonical SMILES: Fc1ccccc1CN1CCCC(C1)N(S(=O)(=O)C1CC1)C
• InChI: InChI=1S/C16H23FN2O2S/c1-18(22(20,21)15-8-9-15)14-6-4-10-19(12-14)11-13-5-2-3-7-16(13)17/h2-3,5,7,14-15H,4,6,8-12H2,1H3
• InChIKey: IQAQVNAJVXRGAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methylcyclopropanesulfonamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methylcyclopropanesulfonamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-N-methylcyclopropanesulfonamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6223955
• LogD (pH = 7.4): 1.9147687
• Log P: 2.0334296
• 摩尔折射率: 85.3784 cm^3
• 极化性: 33.799824 Å^3
• 极化表面积: 40.62 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: 3
• 质子供体: 0
• Log P: 2.2
• LOG S: -2.45
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4