3-{1-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}-N,N-dimethylpiperidine-1-carboxamide

• ChemBase编号: 566371
• 分子式: C17H21ClFN5O
• 平均质量: 365.8329432
• 单一同位素质量: 365.14186622
• SMILES: n1(c(C2CN(C(=O)N(C)C)CCC2)ncn1)Cc1c(Cl)cccc1F
• Canonical SMILES: CN(C(=O)N1CCCC(C1)c1ncnn1Cc1c(F)cccc1Cl)C
• InChI: InChI=1S/C17H21ClFN5O/c1-22(2)17(25)23-8-4-5-12(9-23)16-20-11-21-24(16)10-13-14(18)6-3-7-15(13)19/h3,6-7,11-12H,4-5,8-10H2,1-2H3
• InChIKey: SEWTYAWQLARMIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}-N,N-dimethylpiperidine-1-carboxamide
• IUPAC传统名: 3-{2-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl}-N,N-dimethylpiperidine-1-carboxamide
• 别名: 3-[1-(2-chloro-6-fluorobenzyl)-1H-1,2,4-triazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.292032
• LogD (pH = 7.4): 2.292104
• Log P: 2.292105
• 摩尔折射率: 106.5236 cm^3
• 极化性: 35.585346 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.47
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3