1-[(2-{[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]oxy}phenyl)methyl]-4-methylpiperazine

• ChemBase编号: 777207
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1cn(cc1)Cc1cnc(Oc2c(CN3CCN(CC3)C)cccc2)cc1
• Canonical SMILES: CN1CCN(CC1)Cc1ccccc1Oc1ccc(cn1)Cn1ccnc1
• InChI: InChI=1S/C21H25N5O/c1-24-10-12-25(13-11-24)16-19-4-2-3-5-20(19)27-21-7-6-18(14-23-21)15-26-9-8-22-17-26/h2-9,14,17H,10-13,15-16H2,1H3
• InChIKey: MUHWCSMMMIVNNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-{[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]oxy}phenyl)methyl]-4-methylpiperazine
• IUPAC传统名: 1-[(2-{[5-(imidazol-1-ylmethyl)pyridin-2-yl]oxy}phenyl)methyl]-4-methylpiperazine
• 别名: 1-(2-{[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]oxy}benzyl)-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.59450924
• LogD (pH = 7.4): 1.6406845
• Log P: 2.4685137
• 摩尔折射率: 107.5123 cm^3
• 极化性: 41.306896 Å^3
• 极化表面积: 46.42 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: 5
• 质子供体: 0
• Log P: 0.33
• LOG S: -1.12
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 6