[3-(2-methoxyethyl)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]methanol

• ChemBase编号: 596967
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: N1(c2nnc(cc2)C)CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)c1ccc(nn1)C
• InChI: InChI=1S/C14H23N3O2/c1-12-4-5-13(16-15-12)17-8-3-6-14(10-17,11-18)7-9-19-2/h4-5,18H,3,6-11H2,1-2H3
• InChIKey: UJJJZTJDOSUKIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(2-methoxyethyl)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]methanol
• IUPAC传统名: [3-(2-methoxyethyl)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]methanol
• 别名: [3-(2-methoxyethyl)-1-(6-methyl-3-pyridazinyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.066552
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5398383
• LogD (pH = 7.4): 0.572823
• Log P: 0.5732602
• 摩尔折射率: 77.1653 cm^3
• 极化性: 28.613657 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.06
• LOG S: -1.19
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5