[(3R,4R)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 818768
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1c(N2C[C@H]([C@H](C2)CO)CN2CCCCC2)noc1c1ccccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)c1noc(n1)c1ccccc1
• InChI: InChI=1S/C19H26N4O2/c24-14-17-13-23(12-16(17)11-22-9-5-2-6-10-22)19-20-18(25-21-19)15-7-3-1-4-8-15/h1,3-4,7-8,16-17,24H,2,5-6,9-14H2/t16-,17-/m1/s1
• InChIKey: AKBKHXJFCLKHEE-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417326
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9003696
• LogD (pH = 7.4): 0.6188205
• Log P: 2.3674836
• 摩尔折射率: 110.1631 cm^3
• 极化性: 37.792934 Å^3
• 极化表面积: 65.63 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: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.17
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 5