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

• ChemBase编号: 315186
• 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(Cc2ncccc2)CC1
• Canonical SMILES: C1CCC(C1)Cc1[nH]cc(n1)CN1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C20H29N5/c1-2-6-17(5-1)13-20-22-14-19(23-20)16-25-11-9-24(10-12-25)15-18-7-3-4-8-21-18/h3-4,7-8,14,17H,1-2,5-6,9-13,15-16H2,(H,22,23)
• InChIKey: XCCTZJSWXPTZTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4-(pyridin-2-ylmethyl)piperazine
• IUPAC传统名: 1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4-(pyridin-2-ylmethyl)piperazine
• 别名: 1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4-(pyridin-2-ylmethyl)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): 0.1136029
• LogD (pH = 7.4): 2.1290731
• Log P: 2.2936363
• 摩尔折射率: 100.6339 cm^3
• 极化性: 39.46183 Å^3
• 极化表面积: 48.05 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: 4
• 质子供体: 1
• Log P: 0.4
• LOG S: 0.29
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 6