4-(3-fluorophenoxy)-1-[3-(methylcarbamoyl)pyridin-2-yl]piperidine-4-carboxylic acid

• ChemBase编号: 720393
• 分子式: C19H20FN3O4
• 平均质量: 373.3782032
• 单一同位素质量: 373.14378436
• SMILES: c1(c(C(=O)NC)cccn1)N1CCC(C(=O)O)(Oc2cc(F)ccc2)CC1
• Canonical SMILES: CNC(=O)c1cccnc1N1CCC(CC1)(Oc1cccc(c1)F)C(=O)O
• InChI: InChI=1S/C19H20FN3O4/c1-21-17(24)15-6-3-9-22-16(15)23-10-7-19(8-11-23,18(25)26)27-14-5-2-4-13(20)12-14/h2-6,9,12H,7-8,10-11H2,1H3,(H,21,24)(H,25,26)
• InChIKey: CYMVAIBLSZKGGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-fluorophenoxy)-1-[3-(methylcarbamoyl)pyridin-2-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-fluorophenoxy)-1-[3-(methylcarbamoyl)pyridin-2-yl]piperidine-4-carboxylic acid
• 别名: 4-(3-fluorophenoxy)-1-{3-[(methylamino)carbonyl]pyridin-2-yl}piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3289344
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.061672073
• LogD (pH = 7.4): -1.2852141
• Log P: 0.5443488
• 摩尔折射率: 96.9433 cm^3
• 极化性: 36.12067 Å^3
• 极化表面积: 91.76 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: 2
• Log P: 1.55
• LOG S: -3.25
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 5