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

• ChemBase编号: 458456
• 分子式: C18H25FN2O2
• 平均质量: 320.4017032
• 单一同位素质量: 320.19000627
• SMILES: N1(C(=O)c2cc(F)ccc2)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1cccc(c1)F
• InChI: InChI=1S/C18H25FN2O2/c19-17-6-4-5-14(9-17)18(23)21-11-15(16(12-21)13-22)10-20-7-2-1-3-8-20/h4-6,9,15-16,22H,1-3,7-8,10-13H2/t15-,16-/m1/s1
• InChIKey: XHCQATFDMRJAIB-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(3-fluorobenzoyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(3-fluorobenzoyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(3-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): -2.0024757
• LogD (pH = 7.4): -0.5660432
• Log P: 1.3185521
• 摩尔折射率: 89.159 cm^3
• 极化性: 33.77605 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: 0.91
• LOG S: -2.31
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4