2-(cyclopentylmethyl)-4-{[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-1H-imidazole

• ChemBase编号: 507902
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: n1c(c[nH]c1CC1CCCC1)CN1CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)Cc1c[nH]c(n1)CC1CCCC1)OC
• InChI: InChI=1S/C22H31N3O2/c1-26-19-7-8-21(27-2)20(12-19)17-9-10-25(14-17)15-18-13-23-22(24-18)11-16-5-3-4-6-16/h7-8,12-13,16-17H,3-6,9-11,14-15H2,1-2H3,(H,23,24)
• InChIKey: QDEHGGUWUZQFHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopentylmethyl)-4-{[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-1H-imidazole
• IUPAC传统名: 2-(cyclopentylmethyl)-4-{[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-1H-imidazole
• 别名: 2-(cyclopentylmethyl)-4-{[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]methyl}-1H-imidazole

理论计算性质

JChem

• Acid pKa: 13.259263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2500306
• LogD (pH = 7.4): 2.892709
• Log P: 3.447476
• 摩尔折射率: 107.6843 cm^3
• 极化性: 41.94023 Å^3
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.34
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 7