N-[(3R,4R)-1-[3-(dimethylsulfamoyl)propyl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide

• ChemBase编号: 829399
• 分子式: C16H26N4O4S
• 平均质量: 370.46704
• 单一同位素质量: 370.16747633
• SMILES: S(=O)(=O)(N(C)C)CCCN1C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CCCS(=O)(=O)N(C)C)CC[C@H]1NC(=O)c1ccccn1
• InChI: InChI=1S/C16H26N4O4S/c1-19(2)25(23,24)11-5-9-20-10-7-13(15(21)12-20)18-16(22)14-6-3-4-8-17-14/h3-4,6,8,13,15,21H,5,7,9-12H2,1-2H3,(H,18,22)/t13-,15-/m1/s1
• InChIKey: PNVLPNQVPGPMOY-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-[3-(dimethylsulfamoyl)propyl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-[3-(dimethylsulfamoyl)propyl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• 别名: N-((3R*,4R*)-1-{3-[(dimethylamino)sulfonyl]propyl}-3-hydroxypiperidin-4-yl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.078191
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5510604
• LogD (pH = 7.4): -1.8879559
• Log P: -1.4950218
• 摩尔折射率: 94.9329 cm^3
• 极化性: 37.48455 Å^3
• 极化表面积: 102.84 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: 2
• Log P: -0.94
• LOG S: -2.41
• 极化表面积: 102.84 Å^2
• 可自由旋转的化学键: 6