1-(3-methylpyridine-2-carbonyl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

• ChemBase编号: 620516
• 分子式: C22H21N3O4
• 平均质量: 391.41984
• 单一同位素质量: 391.15320617
• SMILES: C(=O)(N1CCC(C(=O)O)(Oc2cc3c(nccc3)cc2)CC1)c1ncccc1C
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1ncccc1C)Oc1ccc2c(c1)cccn2
• InChI: InChI=1S/C22H21N3O4/c1-15-4-2-11-24-19(15)20(26)25-12-8-22(9-13-25,21(27)28)29-17-6-7-18-16(14-17)5-3-10-23-18/h2-7,10-11,14H,8-9,12-13H2,1H3,(H,27,28)
• InChIKey: WIYGVFVPMRTLSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpyridine-2-carbonyl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(3-methylpyridine-2-carbonyl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• 别名: 1-[(3-methylpyridin-2-yl)carbonyl]-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3893116
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5002592
• LogD (pH = 7.4): -0.8824699
• Log P: 1.2756189
• 摩尔折射率: 105.472 cm^3
• 极化性: 41.748608 Å^3
• 极化表面积: 92.62 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: 6
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.24
• 极化表面积: 92.62 Å^2
• 可自由旋转的化学键: 4