N3-[2-(quinolin-8-yloxy)ethyl]piperidine-1,3-dicarboxamide

• ChemBase编号: 416055
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: N1(C(=O)N)CC(C(=O)NCCOc2c3ncccc3ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NCCOc1cccc2c1nccc2
• InChI: InChI=1S/C18H22N4O3/c19-18(24)22-10-3-6-14(12-22)17(23)21-9-11-25-15-7-1-4-13-5-2-8-20-16(13)15/h1-2,4-5,7-8,14H,3,6,9-12H2,(H2,19,24)(H,21,23)
• InChIKey: HTWZZAZCLYIISF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[2-(quinolin-8-yloxy)ethyl]piperidine-1,3-dicarboxamide
• IUPAC传统名: N3-[2-(quinolin-8-yloxy)ethyl]piperidine-1,3-dicarboxamide
• 别名: N~3~-[2-(8-quinolinyloxy)ethyl]-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.202163
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.53001297
• LogD (pH = 7.4): 0.530962
• Log P: 0.5309741
• 摩尔折射率: 92.3563 cm^3
• 极化性: 37.020878 Å^3
• 极化表面积: 97.55 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: 2
• Log P: -0.62
• LOG S: -2.48
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 5