1-[3-(methylsulfanyl)propyl]-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

• ChemBase编号: 853278
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: C1(C(=O)O)(Oc2cc3c(nccc3)cc2)CCN(CC1)CCCSC
• Canonical SMILES: CSCCCN1CCC(CC1)(Oc1ccc2c(c1)cccn2)C(=O)O
• InChI: InChI=1S/C19H24N2O3S/c1-25-13-3-10-21-11-7-19(8-12-21,18(22)23)24-16-5-6-17-15(14-16)4-2-9-20-17/h2,4-6,9,14H,3,7-8,10-13H2,1H3,(H,22,23)
• InChIKey: RSADLTGRDCOHOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(methylsulfanyl)propyl]-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[3-(methylsulfanyl)propyl]-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• 别名: 1-[3-(methylthio)propyl]-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2356293
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.06004542
• LogD (pH = 7.4): -0.022774171
• Log P: -0.019812837
• 摩尔折射率: 99.8553 cm^3
• 极化性: 40.40054 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.43
• LOG S: -4.26
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 7