2,6-dimethyl-4-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl}phenol

• ChemBase编号: 579034
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c1([nH]ncc1)C1CN(Cc2cc(c(c(c2)C)O)C)CCC1
• Canonical SMILES: Oc1c(C)cc(cc1C)CN1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C17H23N3O/c1-12-8-14(9-13(2)17(12)21)10-20-7-3-4-15(11-20)16-5-6-18-19-16/h5-6,8-9,15,21H,3-4,7,10-11H2,1-2H3,(H,18,19)
• InChIKey: SCJVGSXGJNNLPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.253635
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.1868315
• LogD (pH = 7.4): 1.3100371
• Log P: 2.825769
• 摩尔折射率: 86.9927 cm^3
• 极化性: 32.632523 Å^3
• 极化表面积: 52.15 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: 3
• 质子供体: 2
• Log P: 2.53
• LOG S: -1.85
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 3