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

• ChemBase编号: 768960
• 分子式: C26H33N3O2
• 平均质量: 419.55912
• 单一同位素质量: 419.25727731
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1CC(CO)(CCOc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1c[nH]nc1c1cc(C)ccc1C)CCOc1ccccc1
• InChI: InChI=1S/C26H33N3O2/c1-20-9-10-21(2)24(15-20)25-22(16-27-28-25)17-29-13-6-11-26(18-29,19-30)12-14-31-23-7-4-3-5-8-23/h3-5,7-10,15-16,30H,6,11-14,17-19H2,1-2H3,(H,27,28)
• InChIKey: VZFGJUSYWCKNMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.385361
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8700154
• LogD (pH = 7.4): 3.5579886
• Log P: 4.9333553
• 摩尔折射率: 126.7107 cm^3
• 极化性: 49.922604 Å^3
• 极化表面积: 61.38 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: 4
• 质子供体: 2
• Log P: 4.18
• LOG S: -4.64
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 8