1-cyclopentyl-4-{[2-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]methyl}piperidine

• ChemBase编号: 708812
• 分子式: C20H31N5
• 平均质量: 341.49364
• 单一同位素质量: 341.25794602
• SMILES: c1(c2n(ccn2)CC2CCN(CC2)C2CCCC2)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1[nH]c(c(n1)C)c1nccn1CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C20H31N5/c1-3-18-22-15(2)19(23-18)20-21-10-13-25(20)14-16-8-11-24(12-9-16)17-6-4-5-7-17/h10,13,16-17H,3-9,11-12,14H2,1-2H3,(H,22,23)
• InChIKey: VWQWMPRGFMDPOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-{[2-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]methyl}piperidine
• IUPAC传统名: 1-cyclopentyl-4-{[2-(2-ethyl-5-methyl-3H-imidazol-4-yl)imidazol-1-yl]methyl}piperidine
• 别名: 1-[(1-cyclopentylpiperidin-4-yl)methyl]-2'-ethyl-5'-methyl-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.545434
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5153761
• LogD (pH = 7.4): -0.1394641
• Log P: 2.7018328
• 摩尔折射率: 112.1848 cm^3
• 极化性: 39.845345 Å^3
• 极化表面积: 49.74 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: 3.21
• LOG S: -3.42
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5