3-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase编号: 471825
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(C(=O)N2C(CCn3nccc3)CCCC2)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: O=C(c1cc2CCCCc2[nH]c1=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C20H26N4O2/c25-19-17(14-15-6-1-2-8-18(15)22-19)20(26)24-12-4-3-7-16(24)9-13-23-11-5-10-21-23/h5,10-11,14,16H,1-4,6-9,12-13H2,(H,22,25)
• InChIKey: DAYIJOHGDYRVGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC传统名: 3-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-5,6,7,8-tetrahydro-1H-quinolin-2-one
• 别名: 3-({2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-5,6,7,8-tetrahydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 10.963398
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3928487
• LogD (pH = 7.4): 1.3928807
• Log P: 1.3929875
• 摩尔折射率: 112.8291 cm^3
• 极化性: 38.197357 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.94
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4