(3S,4S)-1-({3-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)-4-(piperidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 449244
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: [C@H]1([C@H](CN(C1)Cc1cc(OCCCn2cncc2)ccc1)O)N1CCCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCCC1)Cc1cccc(c1)OCCCn1ccnc1
• InChI: InChI=1S/C22H32N4O2/c27-22-17-25(16-21(22)26-10-2-1-3-11-26)15-19-6-4-7-20(14-19)28-13-5-9-24-12-8-23-18-24/h4,6-8,12,14,18,21-22,27H,1-3,5,9-11,13,15-17H2/t21-,22-/m0/s1
• InChIKey: ICOSQNRENQJLMH-VXKWHMMOSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-({3-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)-4-(piperidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-({3-[3-(imidazol-1-yl)propoxy]phenyl}methyl)-4-(piperidin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-{3-[3-(1H-imidazol-1-yl)propoxy]benzyl}-4-piperidin-1-ylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.185046
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0570538
• LogD (pH = 7.4): -0.056607187
• Log P: 1.8507758
• 摩尔折射率: 111.6946 cm^3
• 极化性: 43.4855 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.13
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 8