(3R,4R)-4-{2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazol-1-yl}pyrrolidin-3-ol

• ChemBase编号: 551331
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: n1(c(ncc1)c1ccc(N2CCN(CC2)C)cc1)[C@H]1[C@@H](CNC1)O
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)c1nccn1[C@@H]1CNC[C@H]1O
• InChI: InChI=1S/C18H25N5O/c1-21-8-10-22(11-9-21)15-4-2-14(3-5-15)18-20-6-7-23(18)16-12-19-13-17(16)24/h2-7,16-17,19,24H,8-13H2,1H3/t16-,17-/m1/s1
• InChIKey: DXBSKBAHVJKZDG-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-{2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazol-1-yl}pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-4-{2-[4-(4-methylpiperazin-1-yl)phenyl]imidazol-1-yl}pyrrolidin-3-ol
• 别名: (3R*,4R*)-4-{2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazol-1-yl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.118596
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.1034584
• LogD (pH = 7.4): -2.2917697
• Log P: 0.95188934
• 摩尔折射率: 105.8779 cm^3
• 极化性: 37.252907 Å^3
• 极化表面积: 56.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.11
• LOG S: -0.67
• 极化表面积: 56.56 Å^2
• 可自由旋转的化学键: 3