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

• ChemBase编号: 368216
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: n1c(oc(n1)CN1C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O)c1ccccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C20H21N5O3/c26-17-12-25(11-9-15(17)22-19(27)16-8-4-5-10-21-16)13-18-23-24-20(28-18)14-6-2-1-3-7-14/h1-8,10,15,17,26H,9,11-13H2,(H,22,27)/t15-,17-/m1/s1
• InChIKey: TXEBOQYMBWKKPQ-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-4-yl]pyridine-2-carboxamide
• 别名: N-{(3R*,4R*)-3-hydroxy-1-[(5-phenyl-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): -0.7801281
• LogD (pH = 7.4): 0.29152414
• Log P: 0.35610107
• 摩尔折射率: 114.0192 cm^3
• 极化性: 39.73091 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: -0.42
• LOG S: -2.92
• 极化表面积: 104.38 Å^2
• 可自由旋转的化学键: 5