2-methyl-1-{4-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 467999
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: n1c(noc1C1CCN(C(=O)C(C)C)CC1)c1nnccc1
• Canonical SMILES: CC(C(=O)N1CCC(CC1)c1onc(n1)c1cccnn1)C
• InChI: InChI=1S/C15H19N5O2/c1-10(2)15(21)20-8-5-11(6-9-20)14-17-13(19-22-14)12-4-3-7-16-18-12/h3-4,7,10-11H,5-6,8-9H2,1-2H3
• InChIKey: UQMWMACUAJBJBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2975973
• LogD (pH = 7.4): 1.2975993
• Log P: 1.2975993
• 摩尔折射率: 93.0592 cm^3
• 极化性: 31.034618 Å^3
• 极化表面积: 85.01 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 0
• Log P: 1.11
• LOG S: -2.35
• 极化表面积: 85.01 Å^2