1-(6-cyanopyridin-2-yl)-4-(4-fluorophenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 470873
• 分子式: C18H16FN3O3
• 平均质量: 341.3363432
• 单一同位素质量: 341.11756961
• SMILES: C1(C(=O)O)(CCN(c2nc(C#N)ccc2)CC1)Oc1ccc(F)cc1
• Canonical SMILES: N#Cc1cccc(n1)N1CCC(CC1)(Oc1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C18H16FN3O3/c19-13-4-6-15(7-5-13)25-18(17(23)24)8-10-22(11-9-18)16-3-1-2-14(12-20)21-16/h1-7H,8-11H2,(H,23,24)
• InChIKey: CGAACMFPGDSTGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-cyanopyridin-2-yl)-4-(4-fluorophenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(6-cyanopyridin-2-yl)-4-(4-fluorophenoxy)piperidine-4-carboxylic acid
• 别名: 1-(6-cyanopyridin-2-yl)-4-(4-fluorophenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2191613
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8002722
• LogD (pH = 7.4): -0.26487142
• Log P: 2.80495
• 摩尔折射率: 88.3178 cm^3
• 极化性: 33.245895 Å^3
• 极化表面积: 86.45 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: 5
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.52
• 极化表面积: 86.45 Å^2
• 可自由旋转的化学键: 4