3-[(dimethylamino)methyl]-1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}pyrrolidin-3-ol

• ChemBase编号: 605560
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN1CC(CC1)(CN(C)C)O
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN1CCC(C1)(O)CN(C)C
• InChI: InChI=1S/C18H26N4O2/c1-20(2)13-18(23)8-10-21(14-18)12-17-19-9-11-22(17)15-4-6-16(24-3)7-5-15/h4-7,9,11,23H,8,10,12-14H2,1-3H3
• InChIKey: LNABSOYYXQHPDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-{[1-(4-methoxyphenyl)imidazol-2-yl]methyl}pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.002452
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1299586
• LogD (pH = 7.4): -1.2125384
• Log P: 0.7938154
• 摩尔折射率: 105.1069 cm^3
• 极化性: 37.605576 Å^3
• 极化表面积: 53.76 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: 5
• 质子供体: 1
• Log P: 1.81
• LOG S: -2.15
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6