1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase编号: 636465
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1([nH]nc(c1)CN1CCC(c2cnccc2)(CC1)O)C(C)(C)C
• Canonical SMILES: OC1(CCN(CC1)Cc1n[nH]c(c1)C(C)(C)C)c1cccnc1
• InChI: InChI=1S/C18H26N4O/c1-17(2,3)16-11-15(20-21-16)13-22-9-6-18(23,7-10-22)14-5-4-8-19-12-14/h4-5,8,11-12,23H,6-7,9-10,13H2,1-3H3,(H,20,21)
• InChIKey: LHXLJPXFKJTADF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC传统名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(pyridin-3-yl)piperidin-4-ol
• 别名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-pyridin-3-ylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.545428
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.122519985
• LogD (pH = 7.4): 1.4054238
• Log P: 1.5139848
• 摩尔折射率: 92.3789 cm^3
• 极化性: 35.575977 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.53
• LOG S: -0.94
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 4