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

• ChemBase编号: 444057
• 分子式: C15H23N5
• 平均质量: 273.37662
• 单一同位素质量: 273.19534576
• SMILES: c1(n(ccn1)C)CN1C(CCn2cncc2)CCCC1
• Canonical SMILES: Cn1ccnc1CN1CCCCC1CCn1cncc1
• InChI: InChI=1S/C15H23N5/c1-18-10-7-17-15(18)12-20-8-3-2-4-14(20)5-9-19-11-6-16-13-19/h6-7,10-11,13-14H,2-5,8-9,12H2,1H3
• InChIKey: SETUWNPYIMWWNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): -1.4284064
• LogD (pH = 7.4): 0.35261807
• Log P: 0.97003496
• 摩尔折射率: 80.3973 cm^3
• 极化性: 30.758396 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
• 质子受体: 3

Provided by Chembridge

• 质子供体: 0
• Log P: 0.94
• LOG S: -0.99
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3