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

• ChemBase编号: 408617
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: n1c(onc1CSC)CN1C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: CSCc1noc(n1)CN1CC[C@H]([C@@H](C1)O)NC(=O)c1ccccn1
• InChI: InChI=1S/C16H21N5O3S/c1-25-10-14-19-15(24-20-14)9-21-7-5-11(13(22)8-21)18-16(23)12-4-2-3-6-17-12/h2-4,6,11,13,22H,5,7-10H2,1H3,(H,18,23)/t11-,13-/m1/s1
• InChIKey: PMTCLAAJUWCDCJ-DGCLKSJQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.077565
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.2209638
• LogD (pH = 7.4): 0.23563054
• Log P: 0.24606672
• 摩尔折射率: 95.7127 cm^3
• 极化性: 36.256012 Å^3
• 极化表面积: 104.38 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: 7
• 质子供体: 2
• Log P: -0.57
• LOG S: -2.67
• 极化表面积: 104.38 Å^2
• 可自由旋转的化学键: 6