2-{1-[(4-methanesulfonylphenyl)methyl]piperidine-3-carbonyl}pyridine

• ChemBase编号: 527815
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: S(=O)(=O)(c1ccc(CN2CC(C(=O)c3ncccc3)CCC2)cc1)C
• Canonical SMILES: O=C(c1ccccn1)C1CCCN(C1)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C19H22N2O3S/c1-25(23,24)17-9-7-15(8-10-17)13-21-12-4-5-16(14-21)19(22)18-6-2-3-11-20-18/h2-3,6-11,16H,4-5,12-14H2,1H3
• InChIKey: DAXNWHUGCYKJFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methanesulfonylphenyl)methyl]piperidine-3-carbonyl}pyridine
• IUPAC传统名: 2-{1-[(4-methanesulfonylphenyl)methyl]piperidine-3-carbonyl}pyridine
• 别名: {1-[4-(methylsulfonyl)benzyl]piperidin-3-yl}(pyridin-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.383454
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4718741
• LogD (pH = 7.4): 1.8970803
• Log P: 1.9063861
• 摩尔折射率: 98.1204 cm^3
• 极化性: 38.744274 Å^3
• 极化表面积: 67.34 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: 5
• 质子供体: 0
• Log P: 1.79
• LOG S: -2.33
• 极化表面积: 67.34 Å^2
• 可自由旋转的化学键: 5