1-(pyridin-4-ylmethyl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

• ChemBase编号: 671629
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: C1(C(=O)O)(Oc2cc3c(nccc3)cc2)CCN(CC1)Cc1ccncc1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1ccncc1)Oc1ccc2c(c1)cccn2
• InChI: InChI=1S/C21H21N3O3/c25-20(26)21(27-18-3-4-19-17(14-18)2-1-9-23-19)7-12-24(13-8-21)15-16-5-10-22-11-6-16/h1-6,9-11,14H,7-8,12-13,15H2,(H,25,26)
• InChIKey: JBVKSSLVPQBSEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9373837
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.55935496
• LogD (pH = 7.4): -0.5694077
• Log P: -0.52918005
• 摩尔折射率: 100.4737 cm^3
• 极化性: 40.508842 Å^3
• 极化表面积: 75.55 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: 6
• 质子供体: 1
• Log P: -0.41
• LOG S: -2.27
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5