1-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase编号: 853889
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C18H23FN4O/c1-13-20-17(22-21-13)6-7-18(24)23-10-8-15(9-11-23)12-14-2-4-16(19)5-3-14/h2-5,15H,6-12H2,1H3,(H,20,21,22)
• InChIKey: KMPUHPKQFPJBLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.131255
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.658875
• LogD (pH = 7.4): 2.6518986
• Log P: 2.6596704
• 摩尔折射率: 92.0965 cm^3
• 极化性: 34.266308 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.65
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5