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

• ChemBase编号: 836812
• 分子式: C21H31FN2O3
• 平均质量: 378.4808432
• 单一同位素质量: 378.23187108
• SMILES: N1(C(=O)CCCc2ccc(F)cc2)C[C@H]([C@H](C1)CO)CN1CCC(CC1)O
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)C(=O)CCCc1ccc(cc1)F
• InChI: InChI=1S/C21H31FN2O3/c22-19-6-4-16(5-7-19)2-1-3-21(27)24-13-17(18(14-24)15-25)12-23-10-8-20(26)9-11-23/h4-7,17-18,20,25-26H,1-3,8-15H2/t17-,18-/m1/s1
• InChIKey: SZXFGHUKSLAQBG-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]butan-1-one
• IUPAC传统名: 4-(4-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]butan-1-one
• 别名: 1-{[(3R*,4R*)-1-[4-(4-fluorophenyl)butanoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.981174
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4488456
• LogD (pH = 7.4): -0.7833084
• Log P: 0.65554833
• 摩尔折射率: 103.9947 cm^3
• 极化性: 40.140602 Å^3
• 极化表面积: 64.01 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: 4
• 质子供体: 2
• Log P: 0.78
• LOG S: -2.63
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7