2-(4-fluorophenoxy)-1-{3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl}ethan-1-one

• ChemBase编号: 562173
• 分子式: C21H31FN2O2
• 平均质量: 362.4814432
• 单一同位素质量: 362.23695646
• SMILES: N1(C(=O)COc2ccc(F)cc2)CC(C2CCN(CC2)CC(C)C)CC1
• Canonical SMILES: CC(CN1CCC(CC1)C1CCN(C1)C(=O)COc1ccc(cc1)F)C
• InChI: InChI=1S/C21H31FN2O2/c1-16(2)13-23-10-7-17(8-11-23)18-9-12-24(14-18)21(25)15-26-20-5-3-19(22)4-6-20/h3-6,16-18H,7-15H2,1-2H3
• InChIKey: KICQXZWEMUUAOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenoxy)-1-{3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(4-fluorophenoxy)-1-{3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl}ethanone
• 别名: 4-{1-[(4-fluorophenoxy)acetyl]-3-pyrrolidinyl}-1-isobutylpiperidine

理论计算性质

JChem

• Acid pKa: 16.58395
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3987353
• LogD (pH = 7.4): 0.46237582
• Log P: 3.0664341
• 摩尔折射率: 101.8691 cm^3
• 极化性: 39.559547 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.92
• LOG S: -3.38
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5