5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]pyridine

• ChemBase编号: 857048
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1c(noc1c1cnc(N2CCC(CC2)OCc2cnccc2)cc1)C1CC1
• Canonical SMILES: c1ccc(cn1)COC1CCN(CC1)c1ccc(cn1)c1onc(n1)C1CC1
• InChI: InChI=1S/C21H23N5O2/c1-2-15(12-22-9-1)14-27-18-7-10-26(11-8-18)19-6-5-17(13-23-19)21-24-20(25-28-21)16-3-4-16/h1-2,5-6,9,12-13,16,18H,3-4,7-8,10-11,14H2
• InChIKey: GUUKMFNPKFNGMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]pyridine
• IUPAC传统名: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]pyridine
• 别名: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-[4-(3-pyridinylmethoxy)-1-piperidinyl]pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.928645
• LogD (pH = 7.4): 3.0714867
• Log P: 3.0734923
• 摩尔折射率: 117.3157 cm^3
• 极化性: 40.3813 Å^3
• 极化表面积: 77.17 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: 0
• Log P: 1.96
• LOG S: -5.29
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 6