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

• ChemBase编号: 525958
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: N1(C(=O)C(Cn2ncnc2)C)CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: O=C(C(Cn1cncn1)C)N1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H26N4O/c1-19(15-27-18-24-17-25-27)22(28)26-14-8-13-23(16-26,20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-7,9-12,17-19H,8,13-16H2,1H3
• InChIKey: BIFFKBALFLYQDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,3-diphenylpiperidin-1-yl)-2-methyl-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-(3,3-diphenylpiperidin-1-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 1-[2-methyl-3-(1H-1,2,4-triazol-1-yl)propanoyl]-3,3-diphenylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4736838
• LogD (pH = 7.4): 3.4739227
• Log P: 3.4739258
• 摩尔折射率: 132.8057 cm^3
• 极化性: 42.499195 Å^3
• 极化表面积: 51.02 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: 3.34
• LOG S: -4.94
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5