1-(3-chloro-4-fluorobenzenesulfonyl)-3-(3-methylthiophene-2-carbonyl)piperidine

• ChemBase编号: 390972
• 分子式: C17H17ClFNO3S2
• 平均质量: 401.9031832
• 单一同位素质量: 401.03224131
• SMILES: S(=O)(=O)(N1CC(C(=O)c2c(ccs2)C)CCC1)c1cc(c(cc1)F)Cl
• Canonical SMILES: O=C(c1sccc1C)C1CCCN(C1)S(=O)(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C17H17ClFNO3S2/c1-11-6-8-24-17(11)16(21)12-3-2-7-20(10-12)25(22,23)13-4-5-15(19)14(18)9-13/h4-6,8-9,12H,2-3,7,10H2,1H3
• InChIKey: POGCMOQJIKEHGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-4-fluorobenzenesulfonyl)-3-(3-methylthiophene-2-carbonyl)piperidine
• IUPAC传统名: 1-(3-chloro-4-fluorobenzenesulfonyl)-3-(3-methylthiophene-2-carbonyl)piperidine
• 别名: {1-[(3-chloro-4-fluorophenyl)sulfonyl]-3-piperidinyl}(3-methyl-2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 15.323729
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.182935
• LogD (pH = 7.4): 4.182935
• Log P: 4.182935
• 摩尔折射率: 97.0066 cm^3
• 极化性: 37.704414 Å^3
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.65
• LOG S: -4.73
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 3