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

• ChemBase编号: 367239
• 分子式: C16H25N5
• 平均质量: 287.4032
• 单一同位素质量: 287.21099583
• SMILES: c1(n(ccn1)C)CN1C(CCc2n(ccn2)C)CCCC1
• Canonical SMILES: Cn1ccnc1CCC1CCCCN1Cc1nccn1C
• InChI: InChI=1S/C16H25N5/c1-19-11-8-17-15(19)7-6-14-5-3-4-10-21(14)13-16-18-9-12-20(16)2/h8-9,11-12,14H,3-7,10,13H2,1-2H3
• InChIKey: FBPHBVLXTYYQKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3568327
• LogD (pH = 7.4): 0.7566983
• Log P: 1.4316678
• 摩尔折射率: 84.8369 cm^3
• 极化性: 32.522522 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: -1.16
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 5