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

• ChemBase编号: 658662
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: n1c(oc(n1)CN1C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O)C(C)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)Cc1nnc(o1)C(C)C
• InChI: InChI=1S/C17H23N5O3/c1-11(2)17-21-20-15(25-17)10-22-8-6-12(14(23)9-22)19-16(24)13-5-3-4-7-18-13/h3-5,7,11-12,14,23H,6,8-10H2,1-2H3,(H,19,24)/t12-,14-/m1/s1
• InChIKey: BJARTDSGSUYNLX-TZMCWYRMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.077566
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9642156
• LogD (pH = 7.4): -0.3213182
• Log P: -0.30208233
• 摩尔折射率: 92.5597 cm^3
• 极化性: 34.94474 Å^3
• 极化表面积: 104.38 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: 7
• 质子供体: 2
• Log P: -0.33
• LOG S: -2.75
• 极化表面积: 104.38 Å^2
• 可自由旋转的化学键: 5