2-(2-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 509135
• 分子式: C19H27FN2O2
• 平均质量: 334.4282832
• 单一同位素质量: 334.20565633
• SMILES: N1(C(=O)Cc2c(F)cccc2)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)Cc1ccccc1F
• InChI: InChI=1S/C19H27FN2O2/c20-18-7-3-2-6-15(18)10-19(24)22-12-16(17(13-22)14-23)11-21-8-4-1-5-9-21/h2-3,6-7,16-17,23H,1,4-5,8-14H2/t16-,17-/m1/s1
• InChIKey: XHBVHZZHZCSQIM-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
• 别名: [(3R*,4R*)-1-[(2-fluorophenyl)acetyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0340955
• LogD (pH = 7.4): -0.6201949
• Log P: 1.2987176
• 摩尔折射率: 93.2104 cm^3
• 极化性: 35.824333 Å^3
• 极化表面积: 43.78 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: 1.71
• LOG S: -3.1
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5