4-[4-(3-cyanopyridin-2-yl)piperazin-1-yl]-N-cyclopentyl-4-oxobutanamide

• ChemBase编号: 722014
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(N2CCN(C(=O)CCC(=O)NC3CCCC3)CC2)c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)C(=O)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C19H25N5O2/c20-14-15-4-3-9-21-19(15)24-12-10-23(11-13-24)18(26)8-7-17(25)22-16-5-1-2-6-16/h3-4,9,16H,1-2,5-8,10-13H2,(H,22,25)
• InChIKey: MMKREOTYPZXKEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-cyanopyridin-2-yl)piperazin-1-yl]-N-cyclopentyl-4-oxobutanamide
• IUPAC传统名: 4-[4-(3-cyanopyridin-2-yl)piperazin-1-yl]-N-cyclopentyl-4-oxobutanamide
• 别名: 4-[4-(3-cyanopyridin-2-yl)piperazin-1-yl]-N-cyclopentyl-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 15.093465
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9836049
• LogD (pH = 7.4): 0.98447186
• Log P: 0.98448294
• 摩尔折射率: 98.7115 cm^3
• 极化性: 37.3263 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: 0.15
• LOG S: -3.5
• 极化表面积: 89.33 Å^2
• 可自由旋转的化学键: 5