1-{2-[1-(3,4-difluorophenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]ethyl}piperidine

• ChemBase编号: 758072
• 分子式: C18H21F2N7
• 平均质量: 373.4030464
• 单一同位素质量: 373.18265015
• SMILES: n1(c(nc(n1)Cn1ncnc1)CCN1CCCCC1)c1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)n1nc(nc1CCN1CCCCC1)Cn1cncn1
• InChI: InChI=1S/C18H21F2N7/c19-15-5-4-14(10-16(15)20)27-18(6-9-25-7-2-1-3-8-25)23-17(24-27)11-26-13-21-12-22-26/h4-5,10,12-13H,1-3,6-9,11H2
• InChIKey: XVBIVDATOGEFRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-(3,4-difluorophenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]ethyl}piperidine
• IUPAC传统名: 1-{2-[2-(3,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]ethyl}piperidine
• 别名: 1-{2-[1-(3,4-difluorophenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]ethyl}piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4186671
• LogD (pH = 7.4): 1.3615924
• Log P: 2.4861999
• 摩尔折射率: 110.9385 cm^3
• 极化性: 36.79654 Å^3
• 极化表面积: 64.66 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: 2.32
• LOG S: -2.9
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6