N-[(1-{3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propanoyl}piperidin-4-yl)methyl]acetamide

• ChemBase编号: 322131
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: n1c(noc1CCC(=O)N1CCC(CNC(=O)C)CC1)c1cnccc1
• Canonical SMILES: CC(=O)NCC1CCN(CC1)C(=O)CCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C18H23N5O3/c1-13(24)20-11-14-6-9-23(10-7-14)17(25)5-4-16-21-18(22-26-16)15-3-2-8-19-12-15/h2-3,8,12,14H,4-7,9-11H2,1H3,(H,20,24)
• InChIKey: ULDOMVJVKVYBKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propanoyl}piperidin-4-yl)methyl]acetamide
• IUPAC传统名: N-[(1-{3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propanoyl}piperidin-4-yl)methyl]acetamide
• 别名: N-[(1-{3-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoyl}-4-piperidinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.341261
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.13186057
• LogD (pH = 7.4): 0.13757354
• Log P: 0.13764697
• 摩尔折射率: 106.5215 cm^3
• 极化性: 36.80547 Å^3
• 极化表面积: 101.22 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: 6
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.25
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 6