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

• ChemBase编号: 732657
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: N1(c2nnc(cc2)C)CC(CO)(CCCc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCCN(C1)c1ccc(nn1)C
• InChI: InChI=1S/C20H27N3O/c1-17-10-11-19(22-21-17)23-14-6-13-20(15-23,16-24)12-5-9-18-7-3-2-4-8-18/h2-4,7-8,10-11,24H,5-6,9,12-16H2,1H3
• InChIKey: GHPHIWHDCXZVFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(6-methylpyridazin-3-yl)-3-(3-phenylpropyl)piperidin-3-yl]methanol
• IUPAC传统名: [1-(6-methylpyridazin-3-yl)-3-(3-phenylpropyl)piperidin-3-yl]methanol
• 别名: [1-(6-methylpyridazin-3-yl)-3-(3-phenylpropyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.070501
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3563309
• LogD (pH = 7.4): 3.3893163
• Log P: 3.3897536
• 摩尔折射率: 99.7824 cm^3
• 极化性: 37.436703 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.2
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 6