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

• ChemBase编号: 744275
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)CCC1)C1CCN(CC1)CCCC(=O)Nc1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)NC(=O)CCCN1CCC(CC1)N1CCCC1=O
• InChI: InChI=1S/C20H26N4O2/c21-15-16-5-7-17(8-6-16)22-19(25)3-1-11-23-13-9-18(10-14-23)24-12-2-4-20(24)26/h5-8,18H,1-4,9-14H2,(H,22,25)
• InChIKey: PPQMHIUDKBDQPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.895151
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.116703
• LogD (pH = 7.4): -0.43826336
• Log P: 0.9649282
• 摩尔折射率: 102.1436 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.65
• 极化表面积: 76.44 Å^2
• 可自由旋转的化学键: 6