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

• ChemBase编号: 511232
• 分子式: C19H30FN3O3S
• 平均质量: 399.5232032
• 单一同位素质量: 399.19919106
• SMILES: S(=O)(=O)(N1CCOCC1)N(CC1CN(CCc2ccc(F)cc2)CCC1)C
• Canonical SMILES: Fc1ccc(cc1)CCN1CCCC(C1)CN(S(=O)(=O)N1CCOCC1)C
• InChI: InChI=1S/C19H30FN3O3S/c1-21(27(24,25)23-11-13-26-14-12-23)15-18-3-2-9-22(16-18)10-8-17-4-6-19(20)7-5-17/h4-7,18H,2-3,8-16H2,1H3
• InChIKey: KUQSXWQAASVYJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5054554
• LogD (pH = 7.4): 0.24583404
• Log P: 1.3696997
• 摩尔折射率: 105.2572 cm^3
• 极化性: 41.48065 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.85
• LOG S: -1.83
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5