3-(4-methoxy-2-methylbenzoyl)-1-(3-methylbenzenesulfonyl)piperidine

• ChemBase编号: 835591
• 分子式: C21H25NO4S
• 平均质量: 387.4925
• 单一同位素质量: 387.15042929
• SMILES: S(=O)(=O)(N1CC(C(=O)c2c(cc(cc2)OC)C)CCC1)c1cc(ccc1)C
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C1CCCN(C1)S(=O)(=O)c1cccc(c1)C
• InChI: InChI=1S/C21H25NO4S/c1-15-6-4-8-19(12-15)27(24,25)22-11-5-7-17(14-22)21(23)20-10-9-18(26-3)13-16(20)2/h4,6,8-10,12-13,17H,5,7,11,14H2,1-3H3
• InChIKey: DGSUQPJAZOIIAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxy-2-methylbenzoyl)-1-(3-methylbenzenesulfonyl)piperidine
• IUPAC传统名: 3-(4-methoxy-2-methylbenzoyl)-1-(3-methylbenzenesulfonyl)piperidine
• 别名: (4-methoxy-2-methylphenyl){1-[(3-methylphenyl)sulfonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.525213
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8790574
• LogD (pH = 7.4): 3.8790574
• Log P: 3.8790574
• 摩尔折射率: 106.5999 cm^3
• 极化性: 41.616364 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: 4.74
• LOG S: -4.11
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 3