4-(4-fluoro-2-methylphenoxy)-1-(pyridin-4-ylmethyl)piperidine-4-carboxylic acid

• ChemBase编号: 747677
• 分子式: C19H21FN2O3
• 平均质量: 344.3800432
• 单一同位素质量: 344.15362076
• SMILES: C1(Oc2c(cc(cc2)F)C)(C(=O)O)CCN(CC1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(c(c1)C)OC1(CCN(CC1)Cc1ccncc1)C(=O)O
• InChI: InChI=1S/C19H21FN2O3/c1-14-12-16(20)2-3-17(14)25-19(18(23)24)6-10-22(11-7-19)13-15-4-8-21-9-5-15/h2-5,8-9,12H,6-7,10-11,13H2,1H3,(H,23,24)
• InChIKey: IUEXRZYVMRQPFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluoro-2-methylphenoxy)-1-(pyridin-4-ylmethyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(4-fluoro-2-methylphenoxy)-1-(pyridin-4-ylmethyl)piperidine-4-carboxylic acid
• 别名: 4-(4-fluoro-2-methylphenoxy)-1-(pyridin-4-ylmethyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.003035
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.020732079
• LogD (pH = 7.4): -0.06901371
• Log P: -0.018503865
• 摩尔折射率: 91.81 cm^3
• 极化性: 35.344337 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: 2.5
• LOG S: -4.62
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5