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

• ChemBase编号: 413359
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(nccc2c1cccc2)OC(CN1CCC(C(=O)O)CC1)CCC=C
• Canonical SMILES: C=CCCC(Oc1nccc2c1cccc2)CN1CCC(CC1)C(=O)O
• InChI: InChI=1S/C21H26N2O3/c1-2-3-7-18(15-23-13-10-17(11-14-23)21(24)25)26-20-19-8-5-4-6-16(19)9-12-22-20/h2,4-6,8-9,12,17-18H,1,3,7,10-11,13-15H2,(H,24,25)
• InChIKey: QHAHQGGNIZTVRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.819131
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0602689
• LogD (pH = 7.4): 1.0644715
• Log P: 1.0662675
• 摩尔折射率: 101.7179 cm^3
• 极化性: 40.79527 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: 4.12
• LOG S: -7.37
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 8