1-methyl-4-[(1-{[2-(pyridin-3-yl)-1H-imidazol-1-yl]methyl}cyclopropyl)methyl]piperazine

• ChemBase编号: 441723
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: c1(n(CC2(CC2)CN2CCN(CC2)C)ccn1)c1cnccc1
• Canonical SMILES: CN1CCN(CC1)CC1(CC1)Cn1ccnc1c1cccnc1
• InChI: InChI=1S/C18H25N5/c1-21-9-11-22(12-10-21)14-18(4-5-18)15-23-8-7-20-17(23)16-3-2-6-19-13-16/h2-3,6-8,13H,4-5,9-12,14-15H2,1H3
• InChIKey: UPDHJKXCTIUNGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[(1-{[2-(pyridin-3-yl)-1H-imidazol-1-yl]methyl}cyclopropyl)methyl]piperazine
• IUPAC传统名: 1-methyl-4-[(1-{[2-(pyridin-3-yl)imidazol-1-yl]methyl}cyclopropyl)methyl]piperazine
• 别名: 1-methyl-4-({1-[(2-pyridin-3-yl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1700494
• LogD (pH = 7.4): -0.15872797
• Log P: 1.3192228
• 摩尔折射率: 102.7459 cm^3
• 极化性: 36.46391 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: 4
• 质子供体: 0
• Log P: 0.27
• LOG S: -0.69
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5