1-[2-(quinoxalin-2-yloxy)hex-5-en-1-yl]piperidine-4-carboxylic acid

• ChemBase编号: 640055
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: n1c(OC(CN2CCC(C(=O)O)CC2)CCC=C)cnc2c1cccc2
• Canonical SMILES: C=CCCC(Oc1cnc2c(n1)cccc2)CN1CCC(CC1)C(=O)O
• InChI: InChI=1S/C20H25N3O3/c1-2-3-6-16(14-23-11-9-15(10-12-23)20(24)25)26-19-13-21-17-7-4-5-8-18(17)22-19/h2,4-5,7-8,13,15-16H,1,3,6,9-12,14H2,(H,24,25)
• InChIKey: LJVGJZCGTFBQAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(quinoxalin-2-yloxy)hex-5-en-1-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-[2-(quinoxalin-2-yloxy)hex-5-en-1-yl]piperidine-4-carboxylic acid
• 别名: 1-[2-(quinoxalin-2-yloxy)hex-5-en-1-yl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5041091
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6180299
• LogD (pH = 7.4): 0.6160588
• Log P: 0.620348
• 摩尔折射率: 98.817 cm^3
• 极化性: 39.900803 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.77
• LOG S: -7.08
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 8