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

• ChemBase编号: 536699
• 分子式: C20H29N5
• 平均质量: 339.47776
• 单一同位素质量: 339.24229595
• SMILES: n1c(c[nH]c1CC1CCCC1)CN1CCN(c2ncccc2C)CC1
• Canonical SMILES: Cc1cccnc1N1CCN(CC1)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C20H29N5/c1-16-5-4-8-21-20(16)25-11-9-24(10-12-25)15-18-14-22-19(23-18)13-17-6-2-3-7-17/h4-5,8,14,17H,2-3,6-7,9-13,15H2,1H3,(H,22,23)
• InChIKey: RGRJJBCPGLPOQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.259245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4744277
• LogD (pH = 7.4): 3.3638828
• Log P: 3.4866905
• 摩尔折射率: 102.3967 cm^3
• 极化性: 38.993637 Å^3
• 极化表面积: 48.05 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: 1
• Log P: 2.28
• LOG S: -2.62
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 5