{1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-3-(2-phenoxyethyl)piperidin-3-yl}methanol

• ChemBase编号: 561392
• 分子式: C26H31N3O3
• 平均质量: 433.54264
• 单一同位素质量: 433.23654187
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2CC(CO)(CCOc3ccccc3)CCC2)cc1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1ccc(cc1)n1nc(cc1C)C)CCOc1ccccc1
• InChI: InChI=1S/C26H31N3O3/c1-20-17-21(2)29(27-20)23-11-9-22(10-12-23)25(31)28-15-6-13-26(18-28,19-30)14-16-32-24-7-4-3-5-8-24/h3-5,7-12,17,30H,6,13-16,18-19H2,1-2H3
• InChIKey: DWPUMOACSZZXLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-3-(2-phenoxyethyl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-3-(2-phenoxyethyl)piperidin-3-yl}methanol
• 别名: [1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-3-(2-phenoxyethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.06645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3412838
• LogD (pH = 7.4): 3.342582
• Log P: 3.3425987
• 摩尔折射率: 126.6087 cm^3
• 极化性: 48.657986 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.29
• LOG S: -6.48
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7