N-[1-(cyclohexylmethyl)piperidin-3-yl]-6-methylpyridazin-3-amine

• ChemBase编号: 671221
• 分子式: C17H28N4
• 平均质量: 288.43102
• 单一同位素质量: 288.23139692
• SMILES: N1(CC(Nc2nnc(cc2)C)CCC1)CC1CCCCC1
• Canonical SMILES: Cc1ccc(nn1)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C17H28N4/c1-14-9-10-17(20-19-14)18-16-8-5-11-21(13-16)12-15-6-3-2-4-7-15/h9-10,15-16H,2-8,11-13H2,1H3,(H,18,20)
• InChIKey: LRCLFOLHCKRFIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-6-methylpyridazin-3-amine
• IUPAC传统名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-6-methylpyridazin-3-amine
• 别名: N-[1-(cyclohexylmethyl)-3-piperidinyl]-6-methyl-3-pyridazinamine

理论计算性质

JChem

• Acid pKa: 18.22346
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8208706
• LogD (pH = 7.4): 0.45777404
• Log P: 2.5729015
• 摩尔折射率: 89.8385 cm^3
• 极化性: 33.6213 Å^3
• 极化表面积: 41.05 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: 3
• 质子供体: 1
• Log P: 3.17
• LOG S: -3.0
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4