N-[(3R,4R)-3-hydroxy-1-(4-sulfamoylbutanoyl)piperidin-4-yl]pyridine-3-carboxamide

• ChemBase编号: 698314
• 分子式: C15H22N4O5S
• 平均质量: 370.42398
• 单一同位素质量: 370.13109082
• SMILES: S(=O)(=O)(N)CCCC(=O)N1C[C@H]([C@H](NC(=O)c2cnccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cccnc1)C(=O)CCCS(=O)(=O)N
• InChI: InChI=1S/C15H22N4O5S/c16-25(23,24)8-2-4-14(21)19-7-5-12(13(20)10-19)18-15(22)11-3-1-6-17-9-11/h1,3,6,9,12-13,20H,2,4-5,7-8,10H2,(H,18,22)(H2,16,23,24)/t12-,13-/m1/s1
• InChIKey: OTJPZRHUJSTSPI-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-(4-sulfamoylbutanoyl)piperidin-4-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-(4-sulfamoylbutanoyl)piperidin-4-yl]pyridine-3-carboxamide
• 别名: N-{(3R*,4R*)-1-[4-(aminosulfonyl)butanoyl]-3-hydroxypiperidin-4-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 11.6969
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.767838
• LogD (pH = 7.4): -2.7628455
• Log P: -2.7627618
• 摩尔折射率: 89.7816 cm^3
• 极化性: 35.415447 Å^3
• 极化表面积: 142.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -2.07
• LOG S: -1.44
• 极化表面积: 142.69 Å^2
• 可自由旋转的化学键: 6