1-{1-[(4-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-2-ethylpiperidine

• ChemBase编号: 849364
• 分子式: C17H21ClN4O
• 平均质量: 332.82784
• 单一同位素质量: 332.14038899
• SMILES: c1(C(=O)N2C(CC)CCCC2)nnn(c1)Cc1ccc(Cl)cc1
• Canonical SMILES: CCC1CCCCN1C(=O)c1nnn(c1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C17H21ClN4O/c1-2-15-5-3-4-10-22(15)17(23)16-12-21(20-19-16)11-13-6-8-14(18)9-7-13/h6-9,12,15H,2-5,10-11H2,1H3
• InChIKey: JEBOKQLWASZSPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-2-ethylpiperidine
• IUPAC传统名: 1-{1-[(4-chlorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-2-ethylpiperidine
• 别名: 1-{[1-(4-chlorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2-ethylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.822054
• LogD (pH = 7.4): 3.8220541
• Log P: 3.8220541
• 摩尔折射率: 102.3204 cm^3
• 极化性: 34.501225 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 3.11
• LOG S: -4.42
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3