4-(3-fluorophenoxy)-1-[(6-methylpyridin-2-yl)methyl]piperidine-4-carboxylic acid

• ChemBase编号: 755689
• 分子式: C19H21FN2O3
• 平均质量: 344.3800432
• 单一同位素质量: 344.15362076
• SMILES: C1(C(=O)O)(Oc2cc(F)ccc2)CCN(Cc2nc(ccc2)C)CC1
• Canonical SMILES: Fc1cccc(c1)OC1(CCN(CC1)Cc1cccc(n1)C)C(=O)O
• InChI: InChI=1S/C19H21FN2O3/c1-14-4-2-6-16(21-14)13-22-10-8-19(9-11-22,18(23)24)25-17-7-3-5-15(20)12-17/h2-7,12H,8-11,13H2,1H3,(H,23,24)
• InChIKey: WMWOJJCHEZGRQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-fluorophenoxy)-1-[(6-methylpyridin-2-yl)methyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-fluorophenoxy)-1-[(6-methylpyridin-2-yl)methyl]piperidine-4-carboxylic acid
• 别名: 4-(3-fluorophenoxy)-1-[(6-methylpyridin-2-yl)methyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.162358
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3090261
• LogD (pH = 7.4): -0.54147184
• Log P: -0.30963433
• 摩尔折射率: 90.8381 cm^3
• 极化性: 35.345036 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: 2.48
• LOG S: -4.6
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5