4-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-1-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]piperidine

• ChemBase编号: 339944
• 分子式: C18H22FN7
• 平均质量: 355.4125832
• 单一同位素质量: 355.19207196
• SMILES: n1n(cc(n1)c1ccc(cc1)F)C1CCN(C(Cn2ncnc2)C)CC1
• Canonical SMILES: CC(N1CCC(CC1)n1nnc(c1)c1ccc(cc1)F)Cn1ncnc1
• InChI: InChI=1S/C18H22FN7/c1-14(10-25-13-20-12-21-25)24-8-6-17(7-9-24)26-11-18(22-23-26)15-2-4-16(19)5-3-15/h2-5,11-14,17H,6-10H2,1H3
• InChIKey: CILYSHKWXWAFLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8421523
• LogD (pH = 7.4): 0.8636205
• Log P: 2.18245
• 摩尔折射率: 120.3354 cm^3
• 极化性: 37.757042 Å^3
• 极化表面积: 64.66 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: 5
• 质子供体: 0
• Log P: 1.75
• LOG S: -2.28
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5