1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 522882
• 分子式: C17H23ClN4O
• 平均质量: 334.84372
• 单一同位素质量: 334.15603906
• SMILES: c1(c(n(nc1C)C)Cl)CN1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C17H23ClN4O/c1-12-4-5-15(19-10-12)17(23)6-8-22(9-7-17)11-14-13(2)20-21(3)16(14)18/h4-5,10,23H,6-9,11H2,1-3H3
• InChIKey: FVPHWSKNIBZZOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.399261
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.265388
• LogD (pH = 7.4): 1.2303046
• Log P: 1.4408288
• 摩尔折射率: 103.6403 cm^3
• 极化性: 35.49078 Å^3
• 极化表面积: 54.18 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: 0.51
• LOG S: -1.07
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 3