4-(3-fluorophenoxy)-1-(pyridin-3-ylmethyl)piperidine-4-carboxylic acid

• ChemBase编号: 450979
• 分子式: C18H19FN2O3
• 平均质量: 330.3534632
• 单一同位素质量: 330.1379707
• SMILES: C1(C(=O)O)(Oc2cc(F)ccc2)CCN(Cc2cnccc2)CC1
• Canonical SMILES: Fc1cccc(c1)OC1(CCN(CC1)Cc1cccnc1)C(=O)O
• InChI: InChI=1S/C18H19FN2O3/c19-15-4-1-5-16(11-15)24-18(17(22)23)6-9-21(10-7-18)13-14-3-2-8-20-12-14/h1-5,8,11-12H,6-7,9-10,13H2,(H,22,23)
• InChIKey: ULVDNVHKMZIJOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2686265
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.53187627
• LogD (pH = 7.4): -0.6016877
• Log P: -0.5326075
• 摩尔折射率: 86.7688 cm^3
• 极化性: 33.584362 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: 2.02
• LOG S: -4.1
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5