2-ethyl-4-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]-1-(propan-2-yl)piperazine

• ChemBase编号: 784856
• 分子式: C18H27N5
• 平均质量: 313.44048
• 单一同位素质量: 313.22664589
• SMILES: N1(C(CN(c2ncc(Cn3cncc3)cc2)CC1)CC)C(C)C
• Canonical SMILES: CCC1CN(CCN1C(C)C)c1ccc(cn1)Cn1cncc1
• InChI: InChI=1S/C18H27N5/c1-4-17-13-22(9-10-23(17)15(2)3)18-6-5-16(11-20-18)12-21-8-7-19-14-21/h5-8,11,14-15,17H,4,9-10,12-13H2,1-3H3
• InChIKey: LVWZAHBKKQISSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]-1-(propan-2-yl)piperazine
• IUPAC传统名: 2-ethyl-4-[5-(imidazol-1-ylmethyl)pyridin-2-yl]-1-isopropylpiperazine
• 别名: 2-ethyl-4-[5-(1H-imidazol-1-ylmethyl)-2-pyridinyl]-1-isopropylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8400504
• LogD (pH = 7.4): 1.476396
• Log P: 2.847354
• 摩尔折射率: 95.2676 cm^3
• 极化性: 36.114445 Å^3
• 极化表面积: 37.19 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: 2.03
• LOG S: -2.21
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5