1-cyclohexyl-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

• ChemBase编号: 357883
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C1(C(=O)O)(Oc2cc3c(nccc3)cc2)CCN(CC1)C1CCCCC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C1CCCCC1)Oc1ccc2c(c1)cccn2
• InChI: InChI=1S/C21H26N2O3/c24-20(25)21(10-13-23(14-11-21)17-6-2-1-3-7-17)26-18-8-9-19-16(15-18)5-4-12-22-19/h4-5,8-9,12,15,17H,1-3,6-7,10-11,13-14H2,(H,24,25)
• InChIKey: ILGUBLGKMZTELW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-cyclohexyl-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• 别名: 1-cyclohexyl-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3869176
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7304796
• LogD (pH = 7.4): 0.7727001
• Log P: 0.7727232
• 摩尔折射率: 99.0322 cm^3
• 极化性: 40.298126 Å^3
• 极化表面积: 62.66 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: 1.07
• LOG S: -4.77
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4