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

• ChemBase编号: 704241
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1c(n(nc1C)CCCN1C(=O)CCC(C1)(c1ccccc1)C)C
• Canonical SMILES: O=C1CCC(CN1CCCn1nc(nc1C)C)(C)c1ccccc1
• InChI: InChI=1S/C19H26N4O/c1-15-20-16(2)23(21-15)13-7-12-22-14-19(3,11-10-18(22)24)17-8-5-4-6-9-17/h4-6,8-9H,7,10-14H2,1-3H3
• InChIKey: QYPOPZLVGPGJHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3526962
• LogD (pH = 7.4): 2.353638
• Log P: 2.35365
• 摩尔折射率: 106.8173 cm^3
• 极化性: 36.42328 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: 2.26
• LOG S: -4.57
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5