1-[(2,6-difluorophenyl)methyl]-4-{octahydro-1H-pyrido[1,2-a]piperazine-2-carbonyl}-1H-1,2,3-triazole

• ChemBase编号: 383592
• 分子式: C18H21F2N5O
• 平均质量: 361.3890464
• 单一同位素质量: 361.17141676
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)N1CC2N(CC1)CCCC2
• Canonical SMILES: O=C(c1nnn(c1)Cc1c(F)cccc1F)N1CCN2C(C1)CCCC2
• InChI: InChI=1S/C18H21F2N5O/c19-15-5-3-6-16(20)14(15)11-25-12-17(21-22-25)18(26)24-9-8-23-7-2-1-4-13(23)10-24/h3,5-6,12-13H,1-2,4,7-11H2
• InChIKey: FRCRDXFWZCSIIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-difluorophenyl)methyl]-4-{octahydro-1H-pyrido[1,2-a]piperazine-2-carbonyl}-1H-1,2,3-triazole
• IUPAC传统名: 1-[(2,6-difluorophenyl)methyl]-4-{octahydropyrido[1,2-a]piperazine-2-carbonyl}-1,2,3-triazole
• 别名: 2-{[1-(2,6-difluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}octahydro-2H-pyrido[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6325369
• LogD (pH = 7.4): 2.198386
• Log P: 2.4712026
• 摩尔折射率: 104.7259 cm^3
• 极化性: 34.698986 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.85
• LOG S: -2.56
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3