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

• ChemBase编号: 601465
• 分子式: C19H34N4
• 平均质量: 318.50006
• 单一同位素质量: 318.27834711
• SMILES: N1(C(CN(Cc2nc([nH]c2)CC2CCCC2)CC1)CC)C(C)C
• Canonical SMILES: CCC1CN(CCN1C(C)C)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C19H34N4/c1-4-18-14-22(9-10-23(18)15(2)3)13-17-12-20-19(21-17)11-16-7-5-6-8-16/h12,15-16,18H,4-11,13-14H2,1-3H3,(H,20,21)
• InChIKey: DTQQHURJKOEIHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.259273
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6206028
• LogD (pH = 7.4): 1.6804215
• Log P: 3.4178443
• 摩尔折射率: 96.8106 cm^3
• 极化性: 38.142284 Å^3
• 极化表面积: 35.16 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: 3
• 质子供体: 1
• Log P: 2.26
• LOG S: -2.44
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 6