1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 476518
• 分子式: C16H21F2N5O
• 平均质量: 337.3676464
• 单一同位素质量: 337.17141676
• SMILES: c1(c(c(ccc1OC)F)F)CN1CCN(CCn2ncnc2)CC1
• Canonical SMILES: COc1ccc(c(c1CN1CCN(CC1)CCn1cncn1)F)F
• InChI: InChI=1S/C16H21F2N5O/c1-24-15-3-2-14(17)16(18)13(15)10-22-6-4-21(5-7-22)8-9-23-12-19-11-20-23/h2-3,11-12H,4-10H2,1H3
• InChIKey: XLCIQZSQBMVPHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 1-(2,3-difluoro-6-methoxybenzyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.34551314
• LogD (pH = 7.4): 1.1879463
• Log P: 1.432556
• 摩尔折射率: 99.7133 cm^3
• 极化性: 32.900715 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.21
• LOG S: -0.83
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 6