4-{2-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]phenyl}morpholine

• ChemBase编号: 347366
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C(=O)(c1c(N2CCOCC2)cccc1)N1CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1ccccc1N1CCOCC1
• InChI: InChI=1S/C20H31N3O2/c1-4-17-15-22(9-10-23(17)16(2)3)20(24)18-7-5-6-8-19(18)21-11-13-25-14-12-21/h5-8,16-17H,4,9-15H2,1-3H3
• InChIKey: SBXKUXCYHGVTLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]phenyl}morpholine
• IUPAC传统名: 4-[2-(3-ethyl-4-isopropylpiperazine-1-carbonyl)phenyl]morpholine
• 别名: 4-{2-[(3-ethyl-4-isopropyl-1-piperazinyl)carbonyl]phenyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.27151018
• LogD (pH = 7.4): 2.0334551
• Log P: 2.7203817
• 摩尔折射率: 102.5932 cm^3
• 极化性: 39.000275 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.74
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4