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

• ChemBase编号: 607258
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: n1c(noc1C1CCN(C(=O)c2cc(OC)ccc2)CC1)c1nnccc1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCC(CC1)c1onc(n1)c1cccnn1
• InChI: InChI=1S/C19H19N5O3/c1-26-15-5-2-4-14(12-15)19(25)24-10-7-13(8-11-24)18-21-17(23-27-18)16-6-3-9-20-22-16/h2-6,9,12-13H,7-8,10-11H2,1H3
• InChIKey: UEVDAKCZWMMURP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6455114
• LogD (pH = 7.4): 1.6455132
• Log P: 1.6455133
• 摩尔折射率: 110.9915 cm^3
• 极化性: 37.405254 Å^3
• 极化表面积: 94.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.51
• LOG S: -3.15
• 极化表面积: 94.24 Å^2
• 可自由旋转的化学键: 4