{2,2-dimethyl-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]propyl}dimethylamine

• ChemBase编号: 744843
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: n1c(onc1c1ccccc1)N1CCN(CC(CN(C)C)(C)C)CC1
• Canonical SMILES: CN(CC(CN1CCN(CC1)c1onc(n1)c1ccccc1)(C)C)C
• InChI: InChI=1S/C19H29N5O/c1-19(2,14-22(3)4)15-23-10-12-24(13-11-23)18-20-17(21-25-18)16-8-6-5-7-9-16/h5-9H,10-15H2,1-4H3
• InChIKey: ULNLUFISRZDFFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2,2-dimethyl-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]propyl}dimethylamine
• IUPAC传统名: {2,2-dimethyl-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]propyl}dimethylamine
• 别名: N,N,2,2-tetramethyl-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]propan-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.34638467
• LogD (pH = 7.4): 1.6215849
• Log P: 3.9567611
• 摩尔折射率: 113.681 cm^3
• 极化性: 39.433887 Å^3
• 极化表面积: 48.64 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: 5
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.3
• 极化表面积: 48.64 Å^2
• 可自由旋转的化学键: 6