(3S,4S)-1-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol

• ChemBase编号: 677925
• 分子式: C24H30N6O
• 平均质量: 418.5346
• 单一同位素质量: 418.24810961
• SMILES: c1(n(c2cc(ccc2)C)ccn1)CN1C[C@H](N2CCN(c3ncccc3)CC2)[C@H](C1)O
• Canonical SMILES: Cc1cccc(c1)n1ccnc1CN1C[C@@H]([C@H](C1)O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C24H30N6O/c1-19-5-4-6-20(15-19)30-10-9-26-24(30)18-27-16-21(22(31)17-27)28-11-13-29(14-12-28)23-7-2-3-8-25-23/h2-10,15,21-22,31H,11-14,16-18H2,1H3/t21-,22-/m0/s1
• InChIKey: BXSIBIGFPWMSJB-VXKWHMMOSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{[1-(3-methylphenyl)imidazol-2-yl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}-4-[4-(2-pyridinyl)-1-piperazinyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.184624
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.20545745
• LogD (pH = 7.4): 2.2452912
• Log P: 2.6559715
• 摩尔折射率: 133.3053 cm^3
• 极化性: 47.812332 Å^3
• 极化表面积: 60.66 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: 6
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.11
• 极化表面积: 60.66 Å^2
• 可自由旋转的化学键: 5