4-(3-fluorophenoxy)-1-(quinolin-5-ylmethyl)piperidine-4-carboxylic acid

• ChemBase编号: 491362
• 分子式: C22H21FN2O3
• 平均质量: 380.4121432
• 单一同位素质量: 380.15362076
• SMILES: C1(C(=O)O)(Oc2cc(F)ccc2)CCN(Cc2c3c(nccc3)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)OC1(CCN(CC1)Cc1cccc2c1cccn2)C(=O)O
• InChI: InChI=1S/C22H21FN2O3/c23-17-5-2-6-18(14-17)28-22(21(26)27)9-12-25(13-10-22)15-16-4-1-8-20-19(16)7-3-11-24-20/h1-8,11,14H,9-10,12-13,15H2,(H,26,27)
• InChIKey: SZZMTBKEKTVRAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-fluorophenoxy)-1-(quinolin-5-ylmethyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-fluorophenoxy)-1-(quinolin-5-ylmethyl)piperidine-4-carboxylic acid
• 别名: 4-(3-fluorophenoxy)-1-(quinolin-5-ylmethyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4147944
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8400343
• LogD (pH = 7.4): 0.8333746
• Log P: 0.8418697
• 摩尔折射率: 102.847 cm^3
• 极化性: 41.05553 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: 3.37
• LOG S: -6.92
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5