[1-(1H-1,3-benzodiazol-2-ylmethyl)cyclohexyl]methanamine

• ChemBase编号: 120817
• 分子式: C15H21N3
• 平均质量: 243.34734
• 单一同位素质量: 243.17354769
• SMILES: n1c([nH]c2c1cccc2)CC1(CN)CCCCC1
• Canonical SMILES: NCC1(CCCCC1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C15H21N3/c16-11-15(8-4-1-5-9-15)10-14-17-12-6-2-3-7-13(12)18-14/h2-3,6-7H,1,4-5,8-11,16H2,(H,17,18)
• InChIKey: HRTYUSIPMFOMJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1H-1,3-benzodiazol-2-ylmethyl)cyclohexyl]methanamine
• IUPAC传统名: [1-(1H-1,3-benzodiazol-2-ylmethyl)cyclohexyl]methanamine
• 别名: (1-((1H-benzo[d]imidazol-2-yl)methyl)cyclohexyl)methanamine

登记号

• PubChem SID: 162215170
• PubChem CID: 56828876

理论计算性质

• Acid pKa: 12.492807
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.0543272
• LogD (pH = 7.4): 0.31286332
• Log P: 2.5970666
• 摩尔折射率: 73.0938 cm^3
• 极化性: 30.163374 Å^3
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true