1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-(3-fluorophenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 752893
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: C1(C(=O)O)(Oc2cc(F)ccc2)CCN(Cc2cnc(N(C)C)cc2)CC1
• Canonical SMILES: Fc1cccc(c1)OC1(CCN(CC1)Cc1ccc(nc1)N(C)C)C(=O)O
• InChI: InChI=1S/C20H24FN3O3/c1-23(2)18-7-6-15(13-22-18)14-24-10-8-20(9-11-24,19(25)26)27-17-5-3-4-16(21)12-17/h3-7,12-13H,8-11,14H2,1-2H3,(H,25,26)
• InChIKey: UQGZXSQLCHTPLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-(3-fluorophenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-(3-fluorophenoxy)piperidine-4-carboxylic acid
• 别名: 1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-(3-fluorophenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0185835
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.14966315
• LogD (pH = 7.4): 0.108724184
• Log P: 0.16622803
• 摩尔折射率: 101.5109 cm^3
• 极化性: 38.406437 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.7
• LOG S: -6.3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6