1-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-5-methyl-5-phenylpiperidin-2-one

• ChemBase编号: 483670
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(n(cnn1)CCOC)CN1C(=O)CCC(C1)(c1ccccc1)C
• Canonical SMILES: COCCn1cnnc1CN1CC(C)(CCC1=O)c1ccccc1
• InChI: InChI=1S/C18H24N4O2/c1-18(15-6-4-3-5-7-15)9-8-17(23)22(13-18)12-16-20-19-14-21(16)10-11-24-2/h3-7,14H,8-13H2,1-2H3
• InChIKey: SIQAXGXUAJFJFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-5-methyl-5-phenylpiperidin-2-one
• IUPAC传统名: 1-{[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}-5-methyl-5-phenylpiperidin-2-one
• 别名: 1-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-5-methyl-5-phenylpiperidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8607177
• LogD (pH = 7.4): 0.86083007
• Log P: 0.8608315
• 摩尔折射率: 93.7711 cm^3
• 极化性: 35.366486 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.05
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6