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

• ChemBase编号: 661107
• 分子式: C21H31FN2O2
• 平均质量: 362.4814432
• 单一同位素质量: 362.23695646
• SMILES: N1(C(=O)CCCc2ccc(F)cc2)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)CCCc1ccc(cc1)F
• InChI: InChI=1S/C21H31FN2O2/c22-20-9-7-17(8-10-20)5-4-6-21(26)24-14-18(19(15-24)16-25)13-23-11-2-1-3-12-23/h7-10,18-19,25H,1-6,11-16H2/t18-,19-/m1/s1
• InChIKey: QKXQJGZFSBPWRP-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one
• IUPAC传统名: 4-(4-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one
• 别名: [(3R*,4R*)-1-[4-(4-fluorophenyl)butanoyl]-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): -1.1449584
• LogD (pH = 7.4): 0.26894236
• Log P: 2.187855
• 摩尔折射率: 102.4124 cm^3
• 极化性: 39.502426 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.08
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7