3-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl}-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase编号: 599845
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)N1CCN(CCn2ncnc2)CC1
• Canonical SMILES: O=C(c1cc2CCCCc2[nH]c1=O)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C18H24N6O2/c25-17-15(11-14-3-1-2-4-16(14)21-17)18(26)23-8-5-22(6-9-23)7-10-24-13-19-12-20-24/h11-13H,1-10H2,(H,21,25)
• InChIKey: ARJDMYUDSRKDQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl}-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC传统名: 3-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl}-5,6,7,8-tetrahydro-1H-quinolin-2-one
• 别名: 3-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1-piperazinyl}carbonyl)-5,6,7,8-tetrahydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 10.963464
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.508277
• LogD (pH = 7.4): -0.47481105
• Log P: -0.4165055
• 摩尔折射率: 111.3757 cm^3
• 极化性: 36.948357 Å^3
• 极化表面积: 83.36 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: 5
• 质子供体: 1
• Log P: -0.74
• LOG S: -2.48
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 4