1-{4-oxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]butyl}pyrrolidin-2-one

• ChemBase编号: 487529
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(C(=O)CCCN2C(=O)CCC2)CCN(Cc2cnccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1cccnc1)CCCN1CCCC1=O
• InChI: InChI=1S/C18H26N4O2/c23-17-5-2-8-21(17)9-3-6-18(24)22-12-10-20(11-13-22)15-16-4-1-7-19-14-16/h1,4,7,14H,2-3,5-6,8-13,15H2
• InChIKey: RSUGKQDZZWMJBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-oxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]butyl}pyrrolidin-2-one
• IUPAC传统名: 1-{4-oxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]butyl}pyrrolidin-2-one
• 别名: 1-{4-oxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]butyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3400798
• LogD (pH = 7.4): -0.40268233
• Log P: -0.3579462
• 摩尔折射率: 92.815 cm^3
• 极化性: 35.8574 Å^3
• 极化表面积: 56.75 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: 0
• Log P: -0.43
• LOG S: -1.25
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6