N-[(3R,4R)-3-hydroxy-1-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}piperidin-4-yl]pyridine-2-carboxamide

• ChemBase编号: 569952
• 分子式: C16H19N5O3S2
• 平均质量: 393.48376
• 单一同位素质量: 393.09293149
• SMILES: s1c(nnc1C)SCC(=O)N1C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)C(=O)CSc1nnc(s1)C
• InChI: InChI=1S/C16H19N5O3S2/c1-10-19-20-16(26-10)25-9-14(23)21-7-5-11(13(22)8-21)18-15(24)12-4-2-3-6-17-12/h2-4,6,11,13,22H,5,7-9H2,1H3,(H,18,24)/t11-,13-/m1/s1
• InChIKey: TWBPLTNCSKGTOQ-DGCLKSJQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}piperidin-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}piperidin-4-yl]pyridine-2-carboxamide
• 别名: N-((3R*,4R*)-3-hydroxy-1-{[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetyl}piperidin-4-yl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.064175
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.64705455
• LogD (pH = 7.4): -0.6470356
• Log P: -0.64703524
• 摩尔折射率: 99.9742 cm^3
• 极化性: 37.7503 Å^3
• 极化表面积: 108.31 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: 2
• Log P: 0.0
• LOG S: -3.38
• 极化表面积: 108.31 Å^2
• 可自由旋转的化学键: 5