2-[4-(4-{[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]amino}piperidin-1-yl)phenyl]-N-[2-(3-fluorophenyl)ethyl]acetamide

• ChemBase编号: 560162
• 分子式: C28H37FN4O2
• 平均质量: 480.6173832
• 单一同位素质量: 480.29005466
• SMILES: N1(C(=O)CC(C1)CNC1CCN(c2ccc(CC(=O)NCCc3cc(F)ccc3)cc2)CC1)CC
• Canonical SMILES: CCN1CC(CC1=O)CNC1CCN(CC1)c1ccc(cc1)CC(=O)NCCc1cccc(c1)F
• InChI: InChI=1S/C28H37FN4O2/c1-2-32-20-23(18-28(32)35)19-31-25-11-14-33(15-12-25)26-8-6-22(7-9-26)17-27(34)30-13-10-21-4-3-5-24(29)16-21/h3-9,16,23,25,31H,2,10-15,17-20H2,1H3,(H,30,34)
• InChIKey: QOQQTTUDWMCFIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-{[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]amino}piperidin-1-yl)phenyl]-N-[2-(3-fluorophenyl)ethyl]acetamide
• IUPAC传统名: 2-[4-(4-{[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]amino}piperidin-1-yl)phenyl]-N-[2-(3-fluorophenyl)ethyl]acetamide
• 别名: 2-[4-(4-{[(1-ethyl-5-oxo-3-pyrrolidinyl)methyl]amino}-1-piperidinyl)phenyl]-N-[2-(3-fluorophenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.192443
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.82015574
• LogD (pH = 7.4): -0.44124246
• Log P: 2.4246686
• 摩尔折射率: 138.1969 cm^3
• 极化性: 52.661247 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.63
• LOG S: -5.24
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 9