1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(3-fluorophenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 759555
• 分子式: C17H21FN4O3
• 平均质量: 348.3720432
• 单一同位素质量: 348.15976877
• SMILES: c1(ncnn1CC)CN1CCC(C(=O)O)(Oc2cc(F)ccc2)CC1
• Canonical SMILES: CCn1ncnc1CN1CCC(CC1)(Oc1cccc(c1)F)C(=O)O
• InChI: InChI=1S/C17H21FN4O3/c1-2-22-15(19-12-20-22)11-21-8-6-17(7-9-21,16(23)24)25-14-5-3-4-13(18)10-14/h3-5,10,12H,2,6-9,11H2,1H3,(H,23,24)
• InChIKey: UMGBTIVKPOTXAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(3-fluorophenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-(3-fluorophenoxy)piperidine-4-carboxylic acid
• 别名: 1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(3-fluorophenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8811321
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1027296
• LogD (pH = 7.4): -1.6922314
• Log P: -1.0825146
• 摩尔折射率: 101.0788 cm^3
• 极化性: 34.08085 Å^3
• 极化表面积: 80.48 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: 6
• 质子供体: 1
• Log P: 1.92
• LOG S: -5.45
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 6