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

• ChemBase编号: 855744
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N1(c2nc3c(nc2)cccc3)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C19H26N4O/c24-14-16-13-23(12-15(16)11-22-8-4-1-5-9-22)19-10-20-17-6-2-3-7-18(17)21-19/h2-3,6-7,10,15-16,24H,1,4-5,8-9,11-14H2/t15-,16-/m1/s1
• InChIKey: AFMIBFZFEDEGAQ-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417403
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4222167
• LogD (pH = 7.4): 0.0018241326
• Log P: 1.9061917
• 摩尔折射率: 96.2053 cm^3
• 极化性: 38.1537 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.91
• LOG S: -1.35
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4