5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyridine

• ChemBase编号: 601355
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1c(onc1C)c1cnc(N2CCC(C(=O)N3CCCC3)CC2)cc1
• Canonical SMILES: O=C(N1CCCC1)C1CCN(CC1)c1ccc(cn1)c1onc(n1)C
• InChI: InChI=1S/C18H23N5O2/c1-13-20-17(25-21-13)15-4-5-16(19-12-15)22-10-6-14(7-11-22)18(24)23-8-2-3-9-23/h4-5,12,14H,2-3,6-11H2,1H3
• InChIKey: IKBCNCYPYCEECR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyridine
• IUPAC传统名: 5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyridine
• 别名: 5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[4-(1-pyrrolidinylcarbonyl)-1-piperidinyl]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9797803
• LogD (pH = 7.4): 2.0631483
• Log P: 2.0643272
• 摩尔折射率: 106.5238 cm^3
• 极化性: 35.904556 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.52
• LOG S: -3.47
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 3