[(3R,4R)-1-(1H-imidazol-2-ylmethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 718006
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCCC1)Cc1ncc[nH]1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)Cc1ncc[nH]1
• InChI: InChI=1S/C15H26N4O/c20-12-14-10-19(11-15-16-4-5-17-15)9-13(14)8-18-6-2-1-3-7-18/h4-5,13-14,20H,1-3,6-12H2,(H,16,17)/t13-,14-/m1/s1
• InChIKey: NPLHBIQRRJRINP-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(1H-imidazol-2-ylmethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(1H-imidazol-2-ylmethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(1H-imidazol-2-ylmethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 12.6187105
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.406724
• LogD (pH = 7.4): -2.754996
• Log P: -0.22604898
• 摩尔折射率: 80.8953 cm^3
• 极化性: 31.453339 Å^3
• 极化表面积: 55.39 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: 4
• 质子供体: 2
• Log P: 0.09
• LOG S: -0.3
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 5