1-[(3-methylphenyl)methyl]-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

• ChemBase编号: 397006
• 分子式: C23H24N2O3
• 平均质量: 376.44826
• 单一同位素质量: 376.17869264
• SMILES: C1(C(=O)O)(Oc2cc3c(nccc3)cc2)CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCC(CC1)(Oc1ccc2c(c1)cccn2)C(=O)O
• InChI: InChI=1S/C23H24N2O3/c1-17-4-2-5-18(14-17)16-25-12-9-23(10-13-25,22(26)27)28-20-7-8-21-19(15-20)6-3-11-24-21/h2-8,11,14-15H,9-10,12-13,16H2,1H3,(H,26,27)
• InChIKey: NPPLSYNKEAOLJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylphenyl)methyl]-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(3-methylphenyl)methyl]-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• 别名: 1-(3-methylbenzyl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2262738
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1707077
• LogD (pH = 7.4): 1.1994326
• Log P: 1.20736
• 摩尔折射率: 107.6718 cm^3
• 极化性: 43.188946 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -5.37
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5