N-[(3R,4R)-3-hydroxy-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-4-yl]pyridine-4-carboxamide

• ChemBase编号: 745375
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: N1(C(=O)Cc2nc(sc2)C)C[C@H]([C@H](NC(=O)c2ccncc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccncc1)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C17H20N4O3S/c1-11-19-13(10-25-11)8-16(23)21-7-4-14(15(22)9-21)20-17(24)12-2-5-18-6-3-12/h2-3,5-6,10,14-15,22H,4,7-9H2,1H3,(H,20,24)/t14-,15-/m1/s1
• InChIKey: GSCZUKZRCLNXER-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-4-yl]pyridine-4-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-4-yl]pyridine-4-carboxamide
• 别名: N-{(3R*,4R*)-3-hydroxy-1-[(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-4-yl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.914684
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6090986
• LogD (pH = 7.4): -0.604713
• Log P: -0.6046568
• 摩尔折射率: 92.6946 cm^3
• 极化性: 35.47333 Å^3
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.9
• LOG S: -2.37
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 4