2-{4-[(3,3-diphenylpiperidin-1-yl)methyl]-3-methyl-1H-pyrazol-1-yl}ethan-1-ol

• ChemBase编号: 376480
• 分子式: C24H29N3O
• 平均质量: 375.50656
• 单一同位素质量: 375.23106256
• SMILES: c1(c(nn(c1)CCO)C)CN1CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: OCCn1nc(c(c1)CN1CCCC(C1)(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C24H29N3O/c1-20-21(18-27(25-20)15-16-28)17-26-14-8-13-24(19-26,22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-7,9-12,18,28H,8,13-17,19H2,1H3
• InChIKey: AOMDJWNEYYNKHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3,3-diphenylpiperidin-1-yl)methyl]-3-methyl-1H-pyrazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3,3-diphenylpiperidin-1-yl)methyl]-3-methylpyrazol-1-yl}ethanol
• 别名: 2-{4-[(3,3-diphenylpiperidin-1-yl)methyl]-3-methyl-1H-pyrazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.400521
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.31751713
• LogD (pH = 7.4): 1.7427155
• Log P: 3.6447186
• 摩尔折射率: 136.084 cm^3
• 极化性: 44.100887 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.45
• LOG S: -4.11
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6