3-{[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]sulfonyl}pyridine

• ChemBase编号: 563315
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: S(=O)(=O)(N1CC(C(=O)c2c(cc(cc2)OC)C)CCC1)c1cnccc1
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C1CCCN(C1)S(=O)(=O)c1cccnc1
• InChI: InChI=1S/C19H22N2O4S/c1-14-11-16(25-2)7-8-18(14)19(22)15-5-4-10-21(13-15)26(23,24)17-6-3-9-20-12-17/h3,6-9,11-12,15H,4-5,10,13H2,1-2H3
• InChIKey: ZYUOBJKYJLTBGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]sulfonyl}pyridine
• IUPAC传统名: 3-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-ylsulfonyl]pyridine
• 别名: (4-methoxy-2-methylphenyl)[1-(3-pyridinylsulfonyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.525204
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1479487
• LogD (pH = 7.4): 2.1479633
• Log P: 2.1479635
• 摩尔折射率: 99.4018 cm^3
• 极化性: 38.97478 Å^3
• 极化表面积: 76.57 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: 6
• 质子供体: 0
• Log P: 2.89
• LOG S: -2.57
• 极化表面积: 76.57 Å^2
• 可自由旋转的化学键: 3