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

• ChemBase编号: 376358
• 分子式: C18H27FN2O
• 平均质量: 306.4181832
• 单一同位素质量: 306.21074171
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCCC1)Cc1c(F)cccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)Cc1ccccc1F
• InChI: InChI=1S/C18H27FN2O/c19-18-7-3-2-6-15(18)10-21-12-16(17(13-21)14-22)11-20-8-4-1-5-9-20/h2-3,6-7,16-17,22H,1,4-5,8-14H2/t16-,17-/m1/s1
• InChIKey: RLYZTIPQFXLARG-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.925953
• LogD (pH = 7.4): -0.643391
• Log P: 1.9619565
• 摩尔折射率: 88.8299 cm^3
• 极化性: 34.286827 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 2.02
• LOG S: -2.15
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5