3-{5-[1-(2-chlorobenzoyl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl}pyridazine

• ChemBase编号: 415906
• 分子式: C18H16ClN5O2
• 平均质量: 369.80494
• 单一同位素质量: 369.09925246
• SMILES: n1c(noc1C1CCN(C(=O)c2c(Cl)cccc2)CC1)c1nnccc1
• Canonical SMILES: Clc1ccccc1C(=O)N1CCC(CC1)c1onc(n1)c1cccnn1
• InChI: InChI=1S/C18H16ClN5O2/c19-14-5-2-1-4-13(14)18(25)24-10-7-12(8-11-24)17-21-16(23-26-17)15-6-3-9-20-22-15/h1-6,9,12H,7-8,10-11H2
• InChIKey: ONMHJZWSRVNYIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[1-(2-chlorobenzoyl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC传统名: 3-{5-[1-(2-chlorobenzoyl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl}pyridazine
• 别名: 3-{5-[1-(2-chlorobenzoyl)-4-piperidinyl]-1,2,4-oxadiazol-3-yl}pyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4057837
• LogD (pH = 7.4): 2.4057856
• Log P: 2.4057856
• 摩尔折射率: 109.3331 cm^3
• 极化性: 36.78918 Å^3
• 极化表面积: 85.01 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: 6
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.65
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 3