1-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-3-methyl-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 518086
• 分子式: C18H22F2N4O2
• 平均质量: 364.3896864
• 单一同位素质量: 364.1710824
• SMILES: n1(c(=O)n(nc1C)CC(=O)N1CCC(CC1)(F)F)CCc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(F)F)Cn1nc(n(c1=O)CCc1ccccc1)C
• InChI: InChI=1S/C18H22F2N4O2/c1-14-21-24(13-16(25)22-11-8-18(19,20)9-12-22)17(26)23(14)10-7-15-5-3-2-4-6-15/h2-6H,7-13H2,1H3
• InChIKey: VZTIHMZWINJKDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-3-methyl-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-one
• 别名: 2-[2-(4,4-difluoro-1-piperidinyl)-2-oxoethyl]-5-methyl-4-(2-phenylethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 15.572505
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0887449
• LogD (pH = 7.4): 2.0887449
• Log P: 2.0887449
• 摩尔折射率: 91.6294 cm^3
• 极化性: 34.77423 Å^3
• 极化表面积: 56.22 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: 0
• Log P: 0.27
• LOG S: -3.4
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 5