1-{1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-2-(3-methoxyphenyl)piperidine

• ChemBase编号: 687777
• 分子式: C22H23FN4O2
• 平均质量: 394.4420232
• 单一同位素质量: 394.18050422
• SMILES: c1(C(=O)N2C(c3cc(OC)ccc3)CCCC2)nnn(c1)Cc1ccc(F)cc1
• Canonical SMILES: COc1cccc(c1)C1CCCCN1C(=O)c1nnn(c1)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H23FN4O2/c1-29-19-6-4-5-17(13-19)21-7-2-3-12-27(21)22(28)20-15-26(25-24-20)14-16-8-10-18(23)11-9-16/h4-6,8-11,13,15,21H,2-3,7,12,14H2,1H3
• InChIKey: JSEFZEUDPZZVCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.048183
• LogD (pH = 7.4): 4.048183
• Log P: 4.048183
• 摩尔折射率: 119.5352 cm^3
• 极化性: 40.721992 Å^3
• 极化表面积: 60.25 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: 5
• 质子供体: 0
• Log P: 3.59
• LOG S: -5.09
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4