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

• ChemBase编号: 334465
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: c1(c(cn[nH]1)CCc1ccccc1)C1CCN(Cc2c(O)cccc2)CC1
• Canonical SMILES: Oc1ccccc1CN1CCC(CC1)c1[nH]ncc1CCc1ccccc1
• InChI: InChI=1S/C23H27N3O/c27-22-9-5-4-8-21(22)17-26-14-12-19(13-15-26)23-20(16-24-25-23)11-10-18-6-2-1-3-7-18/h1-9,16,19,27H,10-15,17H2,(H,24,25)
• InChIKey: LFQMAPQOOMXDJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.2987585
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2528406
• LogD (pH = 7.4): 2.6616383
• Log P: 3.4801373
• 摩尔折射率: 111.3473 cm^3
• 极化性: 42.249138 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.89
• LOG S: -5.06
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6