2-(4-fluorophenyl)-1-[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidine

• ChemBase编号: 440439
• 分子式: C25H23FN4O
• 平均质量: 414.4747232
• 单一同位素质量: 414.1855896
• SMILES: c1(C(=O)N2C(c3ccc(cc3)F)CCCC2)nnn(c1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1C(=O)c1nnn(c1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C25H23FN4O/c26-21-13-11-19(12-14-21)24-10-3-4-15-30(24)25(31)23-17-29(28-27-23)16-20-8-5-7-18-6-1-2-9-22(18)20/h1-2,5-9,11-14,17,24H,3-4,10,15-16H2
• InChIKey: BOJXMEXTGRLWET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-1-[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidine
• IUPAC传统名: 2-(4-fluorophenyl)-1-[1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carbonyl]piperidine
• 别名: 2-(4-fluorophenyl)-1-{[1-(1-naphthylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.1953306
• LogD (pH = 7.4): 5.195331
• Log P: 5.195331
• 摩尔折射率: 129.5222 cm^3
• 极化性: 45.675697 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.85
• LOG S: -6.21
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4