N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-4-(piperidin-1-yl)butanamide

• ChemBase编号: 327414
• 分子式: C21H30FN3O2
• 平均质量: 375.4802032
• 单一同位素质量: 375.23220544
• SMILES: N1(C(=O)CC(C1)NC(=O)CCCN1CCCCC1)CCc1ccc(F)cc1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)CCc1ccc(cc1)F)CCCN1CCCCC1
• InChI: InChI=1S/C21H30FN3O2/c22-18-8-6-17(7-9-18)10-14-25-16-19(15-21(25)27)23-20(26)5-4-13-24-11-2-1-3-12-24/h6-9,19H,1-5,10-16H2,(H,23,26)
• InChIKey: STEMKEDMTNPFBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-4-(piperidin-1-yl)butanamide
• IUPAC传统名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-4-(piperidin-1-yl)butanamide
• 别名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-4-piperidin-1-ylbutanamide

理论计算性质

JChem

• Acid pKa: 15.378613
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5251592
• LogD (pH = 7.4): -0.2413813
• Log P: 1.8604102
• 摩尔折射率: 104.0728 cm^3
• 极化性: 40.10181 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.05
• LOG S: -3.69
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8