3-{1-[2-(5-oxopyrrolidin-2-yl)acetyl]piperidin-4-yl}-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide

• ChemBase编号: 684629
• 分子式: C22H28F3N3O3
• 平均质量: 439.4712296
• 单一同位素质量: 439.20827643
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCc1cc(C(F)(F)F)ccc1)CC1NC(=O)CC1
• Canonical SMILES: O=C(NCc1cccc(c1)C(F)(F)F)CCC1CCN(CC1)C(=O)CC1CCC(=O)N1
• InChI: InChI=1S/C22H28F3N3O3/c23-22(24,25)17-3-1-2-16(12-17)14-26-19(29)6-4-15-8-10-28(11-9-15)21(31)13-18-5-7-20(30)27-18/h1-3,12,15,18H,4-11,13-14H2,(H,26,29)(H,27,30)
• InChIKey: AUPUZNUSJZAKQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(5-oxopyrrolidin-2-yl)acetyl]piperidin-4-yl}-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• IUPAC传统名: 3-{1-[2-(5-oxopyrrolidin-2-yl)acetyl]piperidin-4-yl}-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• 别名: 3-{1-[(5-oxo-2-pyrrolidinyl)acetyl]-4-piperidinyl}-N-[3-(trifluoromethyl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.924054
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5608989
• LogD (pH = 7.4): 1.560899
• Log P: 1.5608991
• 摩尔折射率: 109.1909 cm^3
• 极化性: 41.249542 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.38
• LOG S: -4.27
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7