1-(5-chloro-3-fluoropyridin-2-yl)-4-(3-fluorophenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 444853
• 分子式: C17H15ClF2N2O3
• 平均质量: 368.7624064
• 单一同位素质量: 368.07392647
• SMILES: c1(ncc(cc1F)Cl)N1CCC(C(=O)O)(Oc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)OC1(CCN(CC1)c1ncc(cc1F)Cl)C(=O)O
• InChI: InChI=1S/C17H15ClF2N2O3/c18-11-8-14(20)15(21-10-11)22-6-4-17(5-7-22,16(23)24)25-13-3-1-2-12(19)9-13/h1-3,8-10H,4-7H2,(H,23,24)
• InChIKey: AVARJNUDDYQAOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloro-3-fluoropyridin-2-yl)-4-(3-fluorophenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(5-chloro-3-fluoropyridin-2-yl)-4-(3-fluorophenoxy)piperidine-4-carboxylic acid
• 别名: 1-(5-chloro-3-fluoropyridin-2-yl)-4-(3-fluorophenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.290686
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4885516
• LogD (pH = 7.4): 0.272342
• Log P: 3.4700966
• 摩尔折射率: 87.9894 cm^3
• 极化性: 33.10575 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.36
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4