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

• ChemBase编号: 754323
• 分子式: C26H33N3O
• 平均质量: 403.55972
• 单一同位素质量: 403.26236269
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1CC(Cc2c(C)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1c[nH]nc1c1cc(C)ccc1C)Cc1ccccc1C
• InChI: InChI=1S/C26H33N3O/c1-19-9-10-21(3)24(13-19)25-23(15-27-28-25)16-29-12-6-11-26(17-29,18-30)14-22-8-5-4-7-20(22)2/h4-5,7-10,13,15,30H,6,11-12,14,16-18H2,1-3H3,(H,27,28)
• InChIKey: ZOEGUHLNRALRLO-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-methylphenyl)methyl]piperidin-3-yl)methanol
• IUPAC传统名: (1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-3-[(2-methylphenyl)methyl]piperidin-3-yl)methanol
• 别名: [1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-3-(2-methylbenzyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 14.383928
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4792004
• LogD (pH = 7.4): 4.0698886
• Log P: 5.683108
• 摩尔折射率: 125.6583 cm^3
• 极化性: 49.12544 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.68
• LOG S: -4.16
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6