1-(pyridazine-3-carbonyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase编号: 831595
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: N1(C(=O)c2nnccc2)CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: O=C(c1cccnn1)N1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C15H22N4O2/c20-14(13-5-3-7-16-17-13)19-10-4-6-15(21,12-19)11-18-8-1-2-9-18/h3,5,7,21H,1-2,4,6,8-12H2
• InChIKey: VZUCUOZREFSAAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridazine-3-carbonyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC传统名: 1-(pyridazine-3-carbonyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• 别名: 1-(pyridazin-3-ylcarbonyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.021483
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7116933
• LogD (pH = 7.4): -2.2313757
• Log P: -0.41668057
• 摩尔折射率: 81.2174 cm^3
• 极化性: 30.510912 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.1
• LOG S: -1.69
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3