N-{1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]piperidin-4-yl}methanesulfonamide

• ChemBase编号: 795282
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)N1CCC(NS(=O)(=O)C)CC1
• Canonical SMILES: O=C(c1cc([nH]n1)COc1ccccc1)N1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C17H22N4O4S/c1-26(23,24)20-13-7-9-21(10-8-13)17(22)16-11-14(18-19-16)12-25-15-5-3-2-4-6-15/h2-6,11,13,20H,7-10,12H2,1H3,(H,18,19)
• InChIKey: AAFVWTYSHFBKNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]piperidin-4-yl}methanesulfonamide
• IUPAC传统名: N-{1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]piperidin-4-yl}methanesulfonamide
• 别名: N-(1-{[5-(phenoxymethyl)-1H-pyrazol-3-yl]carbonyl}piperidin-4-yl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.06853
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.026873898
• LogD (pH = 7.4): -0.027766291
• Log P: -0.026861254
• 摩尔折射率: 97.6251 cm^3
• 极化性: 37.79507 Å^3
• 极化表面积: 104.39 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: 2
• Log P: -0.77
• LOG S: -2.61
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 5