2-(2-{[3-ethyl-4-(propan-2-yl)piperazin-1-yl]methyl}phenoxy)-N,N-dimethylacetamide

• ChemBase编号: 348633
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: N1(C(CN(Cc2c(OCC(=O)N(C)C)cccc2)CC1)CC)C(C)C
• Canonical SMILES: CCC1CN(CCN1C(C)C)Cc1ccccc1OCC(=O)N(C)C
• InChI: InChI=1S/C20H33N3O2/c1-6-18-14-22(11-12-23(18)16(2)3)13-17-9-7-8-10-19(17)25-15-20(24)21(4)5/h7-10,16,18H,6,11-15H2,1-5H3
• InChIKey: WALPAHOEJJRQOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[3-ethyl-4-(propan-2-yl)piperazin-1-yl]methyl}phenoxy)-N,N-dimethylacetamide
• IUPAC传统名: 2-{2-[(3-ethyl-4-isopropylpiperazin-1-yl)methyl]phenoxy}-N,N-dimethylacetamide
• 别名: 2-{2-[(3-ethyl-4-isopropyl-1-piperazinyl)methyl]phenoxy}-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 16.648508
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8509394
• LogD (pH = 7.4): 0.6467715
• Log P: 2.4349642
• 摩尔折射率: 102.9244 cm^3
• 极化性: 40.321312 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 1.21
• LOG S: -2.77
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7