N-{3-[4-(3-cyanopyridin-2-yl)piperazin-1-yl]-3-oxopropyl}-4-fluorobenzamide

• ChemBase编号: 730043
• 分子式: C20H20FN5O2
• 平均质量: 381.4035032
• 单一同位素质量: 381.16010313
• SMILES: c1(N2CCN(C(=O)CCNC(=O)c3ccc(cc3)F)CC2)c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)C(=O)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C20H20FN5O2/c21-17-5-3-15(4-6-17)20(28)24-9-7-18(27)25-10-12-26(13-11-25)19-16(14-22)2-1-8-23-19/h1-6,8H,7,9-13H2,(H,24,28)
• InChIKey: OYDURAXIXBNQSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[4-(3-cyanopyridin-2-yl)piperazin-1-yl]-3-oxopropyl}-4-fluorobenzamide
• IUPAC传统名: N-{3-[4-(3-cyanopyridin-2-yl)piperazin-1-yl]-3-oxopropyl}-4-fluorobenzamide
• 别名: N-{3-[4-(3-cyanopyridin-2-yl)piperazin-1-yl]-3-oxopropyl}-4-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 14.760625
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5159125
• LogD (pH = 7.4): 1.5167797
• Log P: 1.5167907
• 摩尔折射率: 103.0759 cm^3
• 极化性: 37.92109 Å^3
• 极化表面积: 89.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.87
• 极化表面积: 89.33 Å^2
• 可自由旋转的化学键: 5