3-methyl-6-[2-(piperidin-1-ylmethyl)phenoxy]pyridazine

• ChemBase编号: 700721
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: n1nc(ccc1Oc1c(CN2CCCCC2)cccc1)C
• Canonical SMILES: Cc1ccc(nn1)Oc1ccccc1CN1CCCCC1
• InChI: InChI=1S/C17H21N3O/c1-14-9-10-17(19-18-14)21-16-8-4-3-7-15(16)13-20-11-5-2-6-12-20/h3-4,7-10H,2,5-6,11-13H2,1H3
• InChIKey: KPSDTEBBCRBCNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-[2-(piperidin-1-ylmethyl)phenoxy]pyridazine
• IUPAC传统名: 3-methyl-6-[2-(piperidin-1-ylmethyl)phenoxy]pyridazine
• 别名: 3-methyl-6-[2-(piperidin-1-ylmethyl)phenoxy]pyridazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.0690616
• LogD (pH = 7.4): 1.8404654
• Log P: 2.7936811
• 摩尔折射率: 85.5949 cm^3
• 极化性: 32.4911 Å^3
• 极化表面积: 38.25 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: 4
• 质子供体: 0
• Log P: 3.16
• LOG S: -2.96
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4