2-[2-(1H-imidazol-1-yl)ethyl]-1-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidine

• ChemBase编号: 562637
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: N1(Cc2c(Cn3nccc3)cccc2)C(CCn2cncc2)CCCC1
• Canonical SMILES: C1CCC(N(C1)Cc1ccccc1Cn1cccn1)CCn1ccnc1
• InChI: InChI=1S/C21H27N5/c1-2-7-20(17-26-13-5-10-23-26)19(6-1)16-25-12-4-3-8-21(25)9-14-24-15-11-22-18-24/h1-2,5-7,10-11,13,15,18,21H,3-4,8-9,12,14,16-17H2
• InChIKey: LPKZXBXRUOFEHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-1-yl)ethyl]-1-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidine
• IUPAC传统名: 2-[2-(imidazol-1-yl)ethyl]-1-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}piperidine
• 别名: 2-[2-(1H-imidazol-1-yl)ethyl]-1-[2-(1H-pyrazol-1-ylmethyl)benzyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.82633275
• LogD (pH = 7.4): 0.80098826
• Log P: 2.9439957
• 摩尔折射率: 116.7348 cm^3
• 极化性: 40.357964 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.31
• LOG S: -2.71
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7