2-[2-(1H-imidazol-1-yl)ethyl]-1-[4-(1H-pyrazol-3-yl)benzoyl]piperidine

• ChemBase编号: 406542
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: N1(C(=O)c2ccc(c3n[nH]cc3)cc2)C(CCn2cncc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1cncc1)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C20H23N5O/c26-20(17-6-4-16(5-7-17)19-8-10-22-23-19)25-12-2-1-3-18(25)9-13-24-14-11-21-15-24/h4-8,10-11,14-15,18H,1-3,9,12-13H2,(H,22,23)
• InChIKey: GHBFWQBLIYZVLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-1-yl)ethyl]-1-[4-(1H-pyrazol-3-yl)benzoyl]piperidine
• IUPAC传统名: 2-[2-(imidazol-1-yl)ethyl]-1-[4-(1H-pyrazol-3-yl)benzoyl]piperidine
• 别名: 2-[2-(1H-imidazol-1-yl)ethyl]-1-[4-(1H-pyrazol-3-yl)benzoyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.75914
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.952542
• LogD (pH = 7.4): 2.416861
• Log P: 2.4855177
• 摩尔折射率: 101.9995 cm^3
• 极化性: 39.490814 Å^3
• 极化表面积: 66.81 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: 1.16
• LOG S: -2.74
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5