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

• ChemBase编号: 342224
• 分子式: C15H23N5
• 平均质量: 273.37662
• 单一同位素质量: 273.19534576
• SMILES: c1(n(ccn1)CCn1c(ncc1)C)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)c1nccn1CCn1ccnc1C
• InChI: InChI=1S/C15H23N5/c1-13-16-5-9-19(13)11-12-20-10-6-17-15(20)14-3-7-18(2)8-4-14/h5-6,9-10,14H,3-4,7-8,11-12H2,1-2H3
• InChIKey: KAQZFUGGXAAYPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.880791
• LogD (pH = 7.4): -0.87808114
• Log P: 0.71813405
• 摩尔折射率: 80.4577 cm^3
• 极化性: 30.603981 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.43
• LOG S: -0.55
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 4