[(3R,4R)-1-{[4-(1H-imidazol-1-yl)phenyl]methyl}-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 343736
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCCC1)Cc1ccc(n2cncc2)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C21H30N4O/c26-16-20-15-24(14-19(20)13-23-9-2-1-3-10-23)12-18-4-6-21(7-5-18)25-11-8-22-17-25/h4-8,11,17,19-20,26H,1-3,9-10,12-16H2/t19-,20-/m1/s1
• InChIKey: LJYMQQUNLOUIOL-WOJBJXKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.517445
• LogD (pH = 7.4): -1.5723646
• Log P: 1.582419
• 摩尔折射率: 116.5619 cm^3
• 极化性: 41.74862 Å^3
• 极化表面积: 44.53 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: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.25
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6