N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methylmorpholine-4-sulfonamide

• ChemBase编号: 610981
• 分子式: C17H26FN3O3S
• 平均质量: 371.4700432
• 单一同位素质量: 371.16789093
• SMILES: S(=O)(=O)(N(C1CN(Cc2c(F)cccc2)CCC1)C)N1CCOCC1
• Canonical SMILES: Fc1ccccc1CN1CCCC(C1)N(S(=O)(=O)N1CCOCC1)C
• InChI: InChI=1S/C17H26FN3O3S/c1-19(25(22,23)21-9-11-24-12-10-21)16-6-4-8-20(14-16)13-15-5-2-3-7-17(15)18/h2-3,5,7,16H,4,6,8-14H2,1H3
• InChIKey: YQYYREUBVOZCTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methylmorpholine-4-sulfonamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methylmorpholine-4-sulfonamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-N-methyl-4-morpholinesulfonamide

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.03
• LOG S: -2.24
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 0
• LogD (pH = 5.5): -0.3495519
• LogD (pH = 7.4): 0.9238006
• Log P: 1.036284
• 摩尔折射率: 95.5622 cm^3
• 极化性: 37.885998 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5