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

• ChemBase编号: 684561
• 分子式: C17H21F2N3OS
• 平均质量: 353.4299464
• 单一同位素质量: 353.13733975
• SMILES: c1(c(c(ccc1F)OC)F)CN1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: COc1ccc(c(c1F)CN1CCN(CC1)Cc1csc(n1)C)F
• InChI: InChI=1S/C17H21F2N3OS/c1-12-20-13(11-24-12)9-21-5-7-22(8-6-21)10-14-15(18)3-4-16(23-2)17(14)19/h3-4,11H,5-10H2,1-2H3
• InChIKey: UXYDWWQFZOKYHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6297972
• LogD (pH = 7.4): 2.4454327
• Log P: 2.4772973
• 摩尔折射率: 91.2863 cm^3
• 极化性: 34.731613 Å^3
• 极化表面积: 28.6 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: 4
• 质子供体: 0
• Log P: 1.42
• LOG S: -1.98
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5