[3-(3-phenylpropyl)-1-[6-(propan-2-yl)pyridazin-3-yl]piperidin-3-yl]methanol

• ChemBase编号: 630021
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: N1(c2nnc(cc2)C(C)C)CC(CO)(CCCc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCCN(C1)c1ccc(nn1)C(C)C
• InChI: InChI=1S/C22H31N3O/c1-18(2)20-11-12-21(24-23-20)25-15-7-14-22(16-25,17-26)13-6-10-19-8-4-3-5-9-19/h3-5,8-9,11-12,18,26H,6-7,10,13-17H2,1-2H3
• InChIKey: FTMBZIRFGABLJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(3-phenylpropyl)-1-[6-(propan-2-yl)pyridazin-3-yl]piperidin-3-yl]methanol
• IUPAC传统名: [1-(6-isopropylpyridazin-3-yl)-3-(3-phenylpropyl)piperidin-3-yl]methanol
• 别名: [1-(6-isopropylpyridazin-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): 4.614698
• LogD (pH = 7.4): 4.6330366
• Log P: 4.6332755
• 摩尔折射率: 108.9838 cm^3
• 极化性: 41.12421 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.95
• LOG S: -5.15
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 7