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

• ChemBase编号: 777229
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(c2c(ncc1)cccc2)OC(CN1CCC(C(=O)O)CC1)CCC=C
• Canonical SMILES: C=CCCC(Oc1ccnc2c1cccc2)CN1CCC(CC1)C(=O)O
• InChI: InChI=1S/C21H26N2O3/c1-2-3-6-17(15-23-13-10-16(11-14-23)21(24)25)26-20-9-12-22-19-8-5-4-7-18(19)20/h2,4-5,7-9,12,16-17H,1,3,6,10-11,13-15H2,(H,24,25)
• InChIKey: LYXGVZMJSOMXBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8554027
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.54286015
• LogD (pH = 7.4): 0.85166615
• Log P: 0.8488464
• 摩尔折射率: 101.0324 cm^3
• 极化性: 40.795464 Å^3
• 极化表面积: 62.66 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: 5
• 质子供体: 1
• Log P: 3.92
• LOG S: -7.2
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 8