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

• ChemBase编号: 473141
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c1(c(n(nc1)C)C)CN1C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1Cc1cnn(c1C)C
• InChI: InChI=1S/C19H27N3O/c1-15-17(13-20-21(15)2)14-22-12-4-3-5-18(22)9-6-16-7-10-19(23)11-8-16/h7-8,10-11,13,18,23H,3-6,9,12,14H2,1-2H3
• InChIKey: LVAGZGFMPTYHHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.349857
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.26287585
• LogD (pH = 7.4): 1.6543224
• Log P: 3.3419259
• 摩尔折射率: 106.4155 cm^3
• 极化性: 36.316128 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -2.41
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5