1-[4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-2-(1H-pyrazol-1-yl)butan-1-one

• ChemBase编号: 740025
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: C(=O)(C(n1nccc1)CC)N1CCC(CC1)(Cn1cncc1)O
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)(O)Cn1ccnc1)n1cccn1
• InChI: InChI=1S/C16H23N5O2/c1-2-14(21-8-3-6-18-21)15(22)20-9-4-16(23,5-10-20)12-19-11-7-17-13-19/h3,6-8,11,13-14,23H,2,4-5,9-10,12H2,1H3
• InChIKey: RPSQEQQSIMEXJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-2-(1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-(pyrazol-1-yl)butan-1-one
• 别名: 4-(1H-imidazol-1-ylmethyl)-1-[2-(1H-pyrazol-1-yl)butanoyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.251608
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7708323
• LogD (pH = 7.4): -0.3062381
• Log P: -0.24045944
• 摩尔折射率: 97.2339 cm^3
• 极化性: 33.010197 Å^3
• 极化表面积: 76.18 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: 4
• 质子供体: 1
• Log P: 0.04
• LOG S: -2.86
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5