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

• ChemBase编号: 838944
• 分子式: C21H26F3N3O3
• 平均质量: 425.4446496
• 单一同位素质量: 425.19262637
• SMILES: N1(C(=O)CCC1)CC(=O)N1CC(CCC(=O)Nc2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)CCC1CCCN(C1)C(=O)CN1CCCC1=O
• InChI: InChI=1S/C21H26F3N3O3/c22-21(23,24)16-6-8-17(9-7-16)25-18(28)10-5-15-3-1-11-26(13-15)20(30)14-27-12-2-4-19(27)29/h6-9,15H,1-5,10-14H2,(H,25,28)
• InChIKey: ZVSNPTYVRSLQJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.151671
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8588445
• LogD (pH = 7.4): 1.8588444
• Log P: 1.8588445
• 摩尔折射率: 106.5868 cm^3
• 极化性: 39.423134 Å^3
• 极化表面积: 69.72 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: 2.75
• LOG S: -4.38
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6