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

• ChemBase编号: 454776
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: N1(C(=O)CCC(C1)(c1ccccc1)C)Cc1nc([nH]n1)C
• Canonical SMILES: O=C1CCC(CN1Cc1n[nH]c(n1)C)(C)c1ccccc1
• InChI: InChI=1S/C16H20N4O/c1-12-17-14(19-18-12)10-20-11-16(2,9-8-15(20)21)13-6-4-3-5-7-13/h3-7H,8-11H2,1-2H3,(H,17,18,19)
• InChIKey: LKTKBTILMDJTOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.04392
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1340501
• LogD (pH = 7.4): 2.1250272
• Log P: 2.1345038
• 摩尔折射率: 82.1458 cm^3
• 极化性: 30.977936 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -2.96
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3