1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-4-[(dimethylamino)methyl]piperidin-4-ol

• ChemBase编号: 477000
• 分子式: C13H23ClN4O
• 平均质量: 286.80092
• 单一同位素质量: 286.15603906
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1CCC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(CC1)Cc1[nH]nc(c1Cl)C)C
• InChI: InChI=1S/C13H23ClN4O/c1-10-12(14)11(16-15-10)8-18-6-4-13(19,5-7-18)9-17(2)3/h19H,4-9H2,1-3H3,(H,15,16)
• InChIKey: CEJBIMGTSILBQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.643607
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.4224854
• LogD (pH = 7.4): -1.9908835
• Log P: 0.13471538
• 摩尔折射率: 79.1949 cm^3
• 极化性: 30.330065 Å^3
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.54
• LOG S: -0.74
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 4