1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-[(4-fluorophenyl)methyl]piperidine

• ChemBase编号: 433380
• 分子式: C17H23FN4
• 平均质量: 302.3897232
• 单一同位素质量: 302.19067498
• SMILES: c1(ncnn1CC)CN1CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: CCn1ncnc1CN1CCC(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H23FN4/c1-2-22-17(19-13-20-22)12-21-9-7-15(8-10-21)11-14-3-5-16(18)6-4-14/h3-6,13,15H,2,7-12H2,1H3
• InChIKey: COJNPMRVVPERKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-[(4-fluorophenyl)methyl]piperidine
• IUPAC传统名: 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-[(4-fluorophenyl)methyl]piperidine
• 别名: 1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(4-fluorobenzyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.345062
• LogD (pH = 7.4): 2.7701209
• Log P: 2.9444172
• 摩尔折射率: 98.3568 cm^3
• 极化性: 32.713253 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 3.2
• LOG S: -3.13
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5