1-(6-methylpyridazin-3-yl)-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

• ChemBase编号: 777966
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: N1(c2nnc(cc2)C)CC(CC1)(CN1CCCCC1)O
• Canonical SMILES: Cc1ccc(nn1)N1CCC(C1)(O)CN1CCCCC1
• InChI: InChI=1S/C15H24N4O/c1-13-5-6-14(17-16-13)19-10-7-15(20,12-19)11-18-8-3-2-4-9-18/h5-6,20H,2-4,7-12H2,1H3
• InChIKey: XYFGGKGWKDPHPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methylpyridazin-3-yl)-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
• IUPAC传统名: 1-(6-methylpyridazin-3-yl)-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
• 别名: 1-(6-methylpyridazin-3-yl)-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.984544
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.641013
• LogD (pH = 7.4): -1.1182134
• Log P: 0.66055423
• 摩尔折射率: 82.0076 cm^3
• 极化性: 30.55166 Å^3
• 极化表面积: 52.49 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: 4
• 质子供体: 1
• Log P: 0.63
• LOG S: -0.75
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3