3-butyl-1-methyl-4-(3-phenoxypropanoyl)piperazin-2-one

• ChemBase编号: 509604
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(C(=O)N(CC1)C)CCCC)C(=O)CCOc1ccccc1
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)CCOc1ccccc1
• InChI: InChI=1S/C18H26N2O3/c1-3-4-10-16-18(22)19(2)12-13-20(16)17(21)11-14-23-15-8-6-5-7-9-15/h5-9,16H,3-4,10-14H2,1-2H3
• InChIKey: FHOGBZUGZIOUAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-1-methyl-4-(3-phenoxypropanoyl)piperazin-2-one
• IUPAC传统名: 3-butyl-1-methyl-4-(3-phenoxypropanoyl)piperazin-2-one
• 别名: 3-butyl-1-methyl-4-(3-phenoxypropanoyl)-2-piperazinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0982718
• LogD (pH = 7.4): 2.0982718
• Log P: 2.0982718
• 摩尔折射率: 88.8719 cm^3
• 极化性: 34.79495 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.67
• LOG S: -3.8
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7