4-{1-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}-1-(4-methylbenzoyl)piperidine

• ChemBase编号: 633760
• 分子式: C22H23FN4O
• 平均质量: 378.4426232
• 单一同位素质量: 378.1855896
• SMILES: n1(c(ncn1)C1CCN(C(=O)c2ccc(cc2)C)CC1)Cc1ccc(F)cc1
• Canonical SMILES: Cc1ccc(cc1)C(=O)N1CCC(CC1)c1ncnn1Cc1ccc(cc1)F
• InChI: InChI=1S/C22H23FN4O/c1-16-2-6-19(7-3-16)22(28)26-12-10-18(11-13-26)21-24-15-25-27(21)14-17-4-8-20(23)9-5-17/h2-9,15,18H,10-14H2,1H3
• InChIKey: KUFODTIXBUJTEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}-1-(4-methylbenzoyl)piperidine
• IUPAC传统名: 4-{2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl}-1-(4-methylbenzoyl)piperidine
• 别名: 4-[1-(4-fluorobenzyl)-1H-1,2,4-triazol-5-yl]-1-(4-methylbenzoyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7858644
• LogD (pH = 7.4): 3.7859411
• Log P: 3.785942
• 摩尔折射率: 119.1144 cm^3
• 极化性: 39.93582 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.39
• LOG S: -4.0
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4