6-[2-(1-cyclopentylpiperidin-4-yl)ethyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 862140
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCC1CCN(CC1)C1CCCC1
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CCC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C21H26N4O2/c22-14-16-13-18-19(23-20(16)26)8-12-25(21(18)27)11-7-15-5-9-24(10-6-15)17-3-1-2-4-17/h8,12-13,15,17H,1-7,9-11H2,(H,23,26)
• InChIKey: GKTBHZXOIIBLLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(1-cyclopentylpiperidin-4-yl)ethyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 6-[2-(1-cyclopentylpiperidin-4-yl)ethyl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 6-[2-(1-cyclopentylpiperidin-4-yl)ethyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.827285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.226675
• LogD (pH = 7.4): -1.2969459
• Log P: 0.14489834
• 摩尔折射率: 106.0236 cm^3
• 极化性: 39.55871 Å^3
• 极化表面积: 76.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.91
• 极化表面积: 81.89 Å^2
• 可自由旋转的化学键: 4