1-(4-acetyl-4-phenylpiperidin-1-yl)-3-(4-methyl-4H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase编号: 820020
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1(c(nnc1)CCC(=O)N1CCC(CC1)(C(=O)C)c1ccccc1)C
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)C)c1ccccc1)CCc1nncn1C
• InChI: InChI=1S/C19H24N4O2/c1-15(24)19(16-6-4-3-5-7-16)10-12-23(13-11-19)18(25)9-8-17-21-20-14-22(17)2/h3-7,14H,8-13H2,1-2H3
• InChIKey: RWAIEZWOJWMZSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-acetyl-4-phenylpiperidin-1-yl)-3-(4-methyl-4H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-(4-acetyl-4-phenylpiperidin-1-yl)-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
• 别名: 1-{1-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-4-phenyl-4-piperidinyl}ethanone

理论计算性质

JChem

• Acid pKa: 18.935667
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7987177
• LogD (pH = 7.4): 0.79888946
• Log P: 0.79889166
• 摩尔折射率: 97.6043 cm^3
• 极化性: 36.589073 Å^3
• 极化表面积: 68.09 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: 4
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.65
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5