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

• ChemBase编号: 772240
• 分子式: C15H23N5
• 平均质量: 273.37662
• 单一同位素质量: 273.19534576
• SMILES: c1(n(ccn1)C)CN1CCC(CCn2nccc2)CC1
• Canonical SMILES: Cn1ccnc1CN1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C15H23N5/c1-18-12-7-16-15(18)13-19-9-3-14(4-10-19)5-11-20-8-2-6-17-20/h2,6-8,12,14H,3-5,9-11,13H2,1H3
• InChIKey: HMYMPQNZXNSSHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7463458
• LogD (pH = 7.4): 0.7943296
• Log P: 1.1579733
• 摩尔折射率: 91.6996 cm^3
• 极化性: 30.75248 Å^3
• 极化表面积: 38.88 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: 0
• Log P: 1.02
• LOG S: -1.06
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 5