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

• ChemBase编号: 618956
• 分子式: C26H33N3O2
• 平均质量: 419.55912
• 单一同位素质量: 419.25727731
• SMILES: n1(nc(cc1C)C)c1cc(CN2CC(CO)(CCOc3ccccc3)CCC2)ccc1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cccc(c1)n1nc(cc1C)C)CCOc1ccccc1
• InChI: InChI=1S/C26H33N3O2/c1-21-16-22(2)29(27-21)24-9-6-8-23(17-24)18-28-14-7-12-26(19-28,20-30)13-15-31-25-10-4-3-5-11-25/h3-6,8-11,16-17,30H,7,12-15,18-20H2,1-2H3
• InChIKey: ZQNBEBNFQDSHHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.067269
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8671157
• LogD (pH = 7.4): 2.5253232
• Log P: 3.986003
• 摩尔折射率: 126.2796 cm^3
• 极化性: 49.220665 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.18
• LOG S: -5.4
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 8