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

• ChemBase编号: 441840
• 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)Cc1nc[nH]c1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)Cc1c[nH]cn1
• InChI: InChI=1S/C15H26N4O/c20-11-14-9-19(10-15-6-16-12-17-15)8-13(14)7-18-4-2-1-3-5-18/h6,12-14,20H,1-5,7-11H2,(H,16,17)/t13-,14-/m1/s1
• InChIKey: DGTGOISEGRUMSX-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.907713
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.6312766
• LogD (pH = 7.4): -2.7234077
• Log P: -0.21774355
• 摩尔折射率: 81.0461 cm^3
• 极化性: 31.452543 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: -0.41
• LOG S: 0.13
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 5