1-(pyridin-3-ylmethyl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

• ChemBase编号: 852683
• 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(Cc2cnccc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1cccnc1)Oc1ccc2c(c1)cccn2
• InChI: InChI=1S/C21H21N3O3/c25-20(26)21(27-18-5-6-19-17(13-18)4-2-10-23-19)7-11-24(12-8-21)15-16-3-1-9-22-14-16/h1-6,9-10,13-14H,7-8,11-12,15H2,(H,25,26)
• InChIKey: BSSGDQHUHXQSSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-3-ylmethyl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(pyridin-3-ylmethyl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• 别名: 1-(pyridin-3-ylmethyl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2663462
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5565798
• LogD (pH = 7.4): -0.58192235
• Log P: -0.5289437
• 摩尔折射率: 100.4737 cm^3
• 极化性: 40.509098 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