3-[1-(5-fluoro-2-methylbenzenesulfonyl)piperidin-3-yl]-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 641734
• 分子式: C19H27FN2O4S
• 平均质量: 398.4920832
• 单一同位素质量: 398.16755657
• SMILES: S(=O)(=O)(N1CC(CCC(=O)N2CCOCC2)CCC1)c1cc(ccc1C)F
• Canonical SMILES: Fc1ccc(c(c1)S(=O)(=O)N1CCCC(C1)CCC(=O)N1CCOCC1)C
• InChI: InChI=1S/C19H27FN2O4S/c1-15-4-6-17(20)13-18(15)27(24,25)22-8-2-3-16(14-22)5-7-19(23)21-9-11-26-12-10-21/h4,6,13,16H,2-3,5,7-12,14H2,1H3
• InChIKey: XONOEZSJWNUBJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(5-fluoro-2-methylbenzenesulfonyl)piperidin-3-yl]-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-[1-(5-fluoro-2-methylbenzenesulfonyl)piperidin-3-yl]-1-(morpholin-4-yl)propan-1-one
• 别名: 4-(3-{1-[(5-fluoro-2-methylphenyl)sulfonyl]piperidin-3-yl}propanoyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8888954
• LogD (pH = 7.4): 1.8888956
• Log P: 1.8888956
• 摩尔折射率: 101.438 cm^3
• 极化性: 39.65838 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.55
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4