[(3R,4R)-1-(3-chloro-5-fluorobenzoyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 693475
• 分子式: C18H24ClFN2O2
• 平均质量: 354.8467632
• 单一同位素质量: 354.15103392
• SMILES: N1(C(=O)c2cc(cc(c2)F)Cl)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1cc(F)cc(c1)Cl
• InChI: InChI=1S/C18H24ClFN2O2/c19-16-6-13(7-17(20)8-16)18(24)22-10-14(15(11-22)12-23)9-21-4-2-1-3-5-21/h6-8,14-15,23H,1-5,9-12H2/t14-,15-/m1/s1
• InChIKey: ZYFBLLJARJYGSE-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.394966
• LogD (pH = 7.4): 0.047751684
• Log P: 1.9225968
• 摩尔折射率: 93.9638 cm^3
• 极化性: 35.68975 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.86
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4