4-methoxy-N-{[1-(pyridine-2-carbonyl)piperidin-3-yl]methyl}benzene-1-sulfonamide

• ChemBase编号: 832799
• 分子式: C19H23N3O4S
• 平均质量: 389.46862
• 单一同位素质量: 389.14092723
• SMILES: S(=O)(=O)(NCC1CN(C(=O)c2ncccc2)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)C(=O)c1ccccn1
• InChI: InChI=1S/C19H23N3O4S/c1-26-16-7-9-17(10-8-16)27(24,25)21-13-15-5-4-12-22(14-15)19(23)18-6-2-3-11-20-18/h2-3,6-11,15,21H,4-5,12-14H2,1H3
• InChIKey: KNLFUTWUAFNQFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-{[1-(pyridine-2-carbonyl)piperidin-3-yl]methyl}benzene-1-sulfonamide
• IUPAC传统名: 4-methoxy-N-{[1-(pyridine-2-carbonyl)piperidin-3-yl]methyl}benzenesulfonamide
• 别名: 4-methoxy-N-{[1-(2-pyridinylcarbonyl)-3-piperidinyl]methyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.452609
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4234717
• LogD (pH = 7.4): 1.4231508
• Log P: 1.4234917
• 摩尔折射率: 102.1589 cm^3
• 极化性: 40.00953 Å^3
• 极化表面积: 88.6 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: 6
• 质子供体: 1
• Log P: 1.19
• LOG S: -3.57
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 4