1-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-phenylpiperidin-4-yl}ethan-1-one

• ChemBase编号: 695866
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: c1([nH]nc(c1)CN1CCC(CC1)(C(=O)C)c1ccccc1)C(C)(C)C
• Canonical SMILES: CC(=O)C1(CCN(CC1)Cc1cc([nH]n1)C(C)(C)C)c1ccccc1
• InChI: InChI=1S/C21H29N3O/c1-16(25)21(17-8-6-5-7-9-17)10-12-24(13-11-21)15-18-14-19(23-22-18)20(2,3)4/h5-9,14H,10-13,15H2,1-4H3,(H,22,23)
• InChIKey: WCHFCMUGFGXMEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-phenylpiperidin-4-yl}ethan-1-one
• IUPAC传统名: 1-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-phenylpiperidin-4-yl}ethanone
• 别名: 1-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-phenyl-4-piperidinyl}ethanone

理论计算性质

JChem

• Acid pKa: 13.915054
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3929548
• LogD (pH = 7.4): 3.7250767
• Log P: 3.8579104
• 摩尔折射率: 102.8383 cm^3
• 极化性: 39.629845 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.23
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5