3-(3-chlorobenzoyl)-1-(2-methoxy-5-methylbenzenesulfonyl)piperidine

• ChemBase编号: 682307
• 分子式: C20H22ClNO4S
• 平均质量: 407.91098
• 单一同位素质量: 407.09580687
• SMILES: S(=O)(=O)(c1c(ccc(c1)C)OC)N1CC(C(=O)c2cc(Cl)ccc2)CCC1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1CCCC(C1)C(=O)c1cccc(c1)Cl)C
• InChI: InChI=1S/C20H22ClNO4S/c1-14-8-9-18(26-2)19(11-14)27(24,25)22-10-4-6-16(13-22)20(23)15-5-3-7-17(21)12-15/h3,5,7-9,11-12,16H,4,6,10,13H2,1-2H3
• InChIKey: OKFCAWNNVBQARV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorobenzoyl)-1-(2-methoxy-5-methylbenzenesulfonyl)piperidine
• IUPAC传统名: 3-(3-chlorobenzoyl)-1-(2-methoxy-5-methylbenzenesulfonyl)piperidine
• 别名: (3-chlorophenyl){1-[(2-methoxy-5-methylphenyl)sulfonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.089865
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9696808
• LogD (pH = 7.4): 3.9696808
• Log P: 3.9696808
• 摩尔折射率: 106.3635 cm^3
• 极化性: 41.747547 Å^3
• 极化表面积: 63.68 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: 5
• 质子供体: 0
• Log P: 4.5
• LOG S: -4.39
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 3