1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide

• ChemBase编号: 846123
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: n1c(onc1C)CN1C(C(=O)Nc2cnc(Oc3ccccc3)cc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1Cc1onc(n1)C)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C21H23N5O3/c1-15-23-20(29-25-15)14-26-12-6-5-9-18(26)21(27)24-16-10-11-19(22-13-16)28-17-7-3-2-4-8-17/h2-4,7-8,10-11,13,18H,5-6,9,12,14H2,1H3,(H,24,27)
• InChIKey: QUVDUVYZSXASPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• IUPAC传统名: 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• 别名: 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.361449
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0184827
• LogD (pH = 7.4): 3.2329082
• Log P: 3.2364635
• 摩尔折射率: 109.8148 cm^3
• 极化性: 41.129112 Å^3
• 极化表面积: 93.38 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: 1
• Log P: 2.01
• LOG S: -3.79
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 6