[1-(6-methylpyridazin-3-yl)piperidin-4-yl](pyridin-2-yl)methanol

• ChemBase编号: 566612
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: N1(c2nnc(cc2)C)CCC(C(c2ncccc2)O)CC1
• Canonical SMILES: Cc1ccc(nn1)N1CCC(CC1)C(c1ccccn1)O
• InChI: InChI=1S/C16H20N4O/c1-12-5-6-15(19-18-12)20-10-7-13(8-11-20)16(21)14-4-2-3-9-17-14/h2-6,9,13,16,21H,7-8,10-11H2,1H3
• InChIKey: JWBRFCSTGCFYFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(6-methylpyridazin-3-yl)piperidin-4-yl](pyridin-2-yl)methanol
• IUPAC传统名: [1-(6-methylpyridazin-3-yl)piperidin-4-yl](pyridin-2-yl)methanol
• 别名: [1-(6-methyl-3-pyridazinyl)-4-piperidinyl](2-pyridinyl)methanol

理论计算性质

JChem

• Acid pKa: 13.552013
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1053771
• LogD (pH = 7.4): 1.1874608
• Log P: 1.1885642
• 摩尔折射率: 83.3191 cm^3
• 极化性: 31.078064 Å^3
• 极化表面积: 62.14 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: -0.51
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 3