1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

• ChemBase编号: 828381
• 分子式: C18H29N5
• 平均质量: 315.45636
• 单一同位素质量: 315.24229595
• SMILES: c1([nH]c(nc1C)CC)CN1C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCCCC1CCn1ccnc1C)C
• InChI: InChI=1S/C18H29N5/c1-4-18-20-14(2)17(21-18)13-23-10-6-5-7-16(23)8-11-22-12-9-19-15(22)3/h9,12,16H,4-8,10-11,13H2,1-3H3,(H,20,21)
• InChIKey: HHIIWTSRRHOYSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-2-[2-(2-methylimidazol-1-yl)ethyl]piperidine
• 别名: 1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.463209
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5214486
• LogD (pH = 7.4): 0.22781114
• Log P: 1.671229
• 摩尔折射率: 94.1509 cm^3
• 极化性: 36.13417 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.4
• LOG S: -2.54
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6