1-[3-ethyl-4-(propan-2-yl)piperazin-1-yl]-4-(1H-imidazol-1-yl)butan-1-one

• ChemBase编号: 493027
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: N1(C(CN(C(=O)CCCn2cncc2)CC1)CC)C(C)C
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)CCCn1cncc1
• InChI: InChI=1S/C16H28N4O/c1-4-15-12-19(10-11-20(15)14(2)3)16(21)6-5-8-18-9-7-17-13-18/h7,9,13-15H,4-6,8,10-12H2,1-3H3
• InChIKey: KSDWFVIKRKIUCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-ethyl-4-(propan-2-yl)piperazin-1-yl]-4-(1H-imidazol-1-yl)butan-1-one
• IUPAC传统名: 1-(3-ethyl-4-isopropylpiperazin-1-yl)-4-(imidazol-1-yl)butan-1-one
• 别名: 2-ethyl-4-[4-(1H-imidazol-1-yl)butanoyl]-1-isopropylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.880307
• LogD (pH = 7.4): 0.35796997
• Log P: 1.2821186
• 摩尔折射率: 85.2244 cm^3
• 极化性: 33.087105 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 1.62
• LOG S: -2.72
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6