1-{1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidin-4-yl}propan-1-ol

• ChemBase编号: 544962
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1nc(c2c(OC)cccc2)ccc1N1CCC(CC1)C(O)CC
• Canonical SMILES: CCC(C1CCN(CC1)c1ccc(nn1)c1ccccc1OC)O
• InChI: InChI=1S/C19H25N3O2/c1-3-17(23)14-10-12-22(13-11-14)19-9-8-16(20-21-19)15-6-4-5-7-18(15)24-2/h4-9,14,17,23H,3,10-13H2,1-2H3
• InChIKey: RGTKRGLUOMHSKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidin-4-yl}propan-1-ol
• IUPAC传统名: 1-{1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidin-4-yl}propan-1-ol
• 别名: 1-{1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidin-4-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 14.955721
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0685098
• LogD (pH = 7.4): 3.0714297
• Log P: 3.071467
• 摩尔折射率: 97.219 cm^3
• 极化性: 37.785877 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: 2.1
• LOG S: -3.38
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5