1-{2-[4-(3-chloro-4-fluorophenyl)-1H-1,2,3-triazol-1-yl]ethyl}piperidine-3-carboxamide

• ChemBase编号: 529108
• 分子式: C16H19ClFN5O
• 平均质量: 351.8063632
• 单一同位素质量: 351.12621615
• SMILES: n1nn(cc1c1cc(c(cc1)F)Cl)CCN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCn1nnc(c1)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C16H19ClFN5O/c17-13-8-11(3-4-14(13)18)15-10-23(21-20-15)7-6-22-5-1-2-12(9-22)16(19)24/h3-4,8,10,12H,1-2,5-7,9H2,(H2,19,24)
• InChIKey: TZBRXBCHRQUZGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(3-chloro-4-fluorophenyl)-1H-1,2,3-triazol-1-yl]ethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-{2-[4-(3-chloro-4-fluorophenyl)-1,2,3-triazol-1-yl]ethyl}piperidine-3-carboxamide
• 别名: 1-{2-[4-(3-chloro-4-fluorophenyl)-1H-1,2,3-triazol-1-yl]ethyl}piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.331217
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0119379
• LogD (pH = 7.4): 0.5264284
• Log P: 2.2407722
• 摩尔折射率: 101.173 cm^3
• 极化性: 35.45501 Å^3
• 极化表面积: 77.04 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: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.03
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 5