N-(4-cyanophenyl)-4-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]butanamide

• ChemBase编号: 694012
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)CCC1)C1CN(CCCC(=O)Nc2ccc(C#N)cc2)CCC1
• Canonical SMILES: N#Cc1ccc(cc1)NC(=O)CCCN1CCCC(C1)N1CCCC1=O
• InChI: InChI=1S/C20H26N4O2/c21-14-16-7-9-17(10-8-16)22-19(25)5-2-12-23-11-1-4-18(15-23)24-13-3-6-20(24)26/h7-10,18H,1-6,11-13,15H2,(H,22,25)
• InChIKey: YOEWVAAWGPVUQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-cyanophenyl)-4-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]butanamide
• IUPAC传统名: N-(4-cyanophenyl)-4-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]butanamide
• 别名: N-(4-cyanophenyl)-4-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]butanamide

理论计算性质

JChem

• Acid pKa: 13.89515
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5828056
• LogD (pH = 7.4): 0.13070363
• Log P: 1.4223312
• 摩尔折射率: 101.9228 cm^3
• 极化性: 38.5747 Å^3
• 极化表面积: 76.44 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: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.69
• 极化表面积: 76.44 Å^2
• 可自由旋转的化学键: 6