3-(3-methoxypiperidine-1-carbonyl)-N-(1H-pyrazol-3-ylmethyl)benzene-1-sulfonamide

• ChemBase编号: 631280
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(NCc1n[nH]cc1)c1cc(C(=O)N2CC(OC)CCC2)ccc1
• Canonical SMILES: COC1CCCN(C1)C(=O)c1cccc(c1)S(=O)(=O)NCc1cc[nH]n1
• InChI: InChI=1S/C17H22N4O4S/c1-25-15-5-3-9-21(12-15)17(22)13-4-2-6-16(10-13)26(23,24)19-11-14-7-8-18-20-14/h2,4,6-8,10,15,19H,3,5,9,11-12H2,1H3,(H,18,20)
• InChIKey: RKYNGWIQRSFKFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxypiperidine-1-carbonyl)-N-(1H-pyrazol-3-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: 3-(3-methoxypiperidine-1-carbonyl)-N-(1H-pyrazol-3-ylmethyl)benzenesulfonamide
• 别名: 3-[(3-methoxypiperidin-1-yl)carbonyl]-N-(1H-pyrazol-3-ylmethyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.861801
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6295893
• LogD (pH = 7.4): 0.6283363
• Log P: 0.6296631
• 摩尔折射率: 98.0169 cm^3
• 极化性: 37.763 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: -0.47
• LOG S: -2.87
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 5