2,4-dichloro-6-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}phenol

• ChemBase编号: 830471
• 分子式: C17H21Cl2N3O
• 平均质量: 354.27414
• 单一同位素质量: 353.10616767
• SMILES: c1(c(c(cc(c1)Cl)Cl)O)CN1CCC(c2c(cn[nH]2)CC)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)Cc1cc(Cl)cc(c1O)Cl
• InChI: InChI=1S/C17H21Cl2N3O/c1-2-11-9-20-21-16(11)12-3-5-22(6-4-12)10-13-7-14(18)8-15(19)17(13)23/h7-9,12,23H,2-6,10H2,1H3,(H,20,21)
• InChIKey: AZWWBAPKIDRUIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dichloro-6-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}phenol
• IUPAC传统名: 2,4-dichloro-6-{[4-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]methyl}phenol
• 别名: 2,4-dichloro-6-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 6.26815
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1716917
• LogD (pH = 7.4): 2.932697
• Log P: 2.9105527
• 摩尔折射率: 96.2609 cm^3
• 极化性: 36.472324 Å^3
• 极化表面积: 52.15 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: 3
• 质子供体: 2
• Log P: 3.7
• LOG S: -3.35
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 4