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

• ChemBase编号: 847943
• 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(Cc2cc(OC)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1c[nH]nc1c1cc(C)ccc1C)Cc1cccc(c1)OC
• InChI: InChI=1S/C26H33N3O2/c1-19-8-9-20(2)24(12-19)25-22(15-27-28-25)16-29-11-5-10-26(17-29,18-30)14-21-6-4-7-23(13-21)31-3/h4,6-9,12-13,15,30H,5,10-11,14,16-18H2,1-3H3,(H,27,28)
• InChIKey: MVVBQPCIUZXHRV-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-[(3-methoxyphenyl)methyl]piperidin-3-yl)methanol
• IUPAC传统名: (1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-3-[(3-methoxyphenyl)methyl]piperidin-3-yl)methanol
• 别名: [1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-3-(3-methoxybenzyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 14.38393
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8459369
• LogD (pH = 7.4): 3.4692268
• Log P: 5.012015
• 摩尔折射率: 127.0803 cm^3
• 极化性: 49.841373 Å^3
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.15
• LOG S: -4.17
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 6