3-(3,4-dimethoxybenzoyl)-1-(5-fluoro-2-methylbenzenesulfonyl)piperidine

• ChemBase编号: 464805
• 分子式: C21H24FNO5S
• 平均质量: 421.4823632
• 单一同位素质量: 421.13592209
• SMILES: S(=O)(=O)(N1CC(C(=O)c2cc(c(cc2)OC)OC)CCC1)c1cc(ccc1C)F
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)S(=O)(=O)c1cc(F)ccc1C
• InChI: InChI=1S/C21H24FNO5S/c1-14-6-8-17(22)12-20(14)29(25,26)23-10-4-5-16(13-23)21(24)15-7-9-18(27-2)19(11-15)28-3/h6-9,11-12,16H,4-5,10,13H2,1-3H3
• InChIKey: HRZSIVMXWVRUJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxybenzoyl)-1-(5-fluoro-2-methylbenzenesulfonyl)piperidine
• IUPAC传统名: 3-(3,4-dimethoxybenzoyl)-1-(5-fluoro-2-methylbenzenesulfonyl)piperidine
• 别名: (3,4-dimethoxyphenyl){1-[(5-fluoro-2-methylphenyl)sulfonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.285648
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3506668
• LogD (pH = 7.4): 3.3506668
• Log P: 3.3506668
• 摩尔折射率: 108.2383 cm^3
• 极化性: 42.097168 Å^3
• 极化表面积: 72.91 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: 6
• 质子供体: 0
• Log P: 4.06
• LOG S: -3.37
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 3