4-{3-[3-ethyl-4-(propan-2-yl)piperazin-1-yl]-2,2-dimethylpropyl}morpholine

• ChemBase编号: 401671
• 分子式: C18H37N3O
• 平均质量: 311.50588
• 单一同位素质量: 311.29366282
• SMILES: N1(C(CN(CC(CN2CCOCC2)(C)C)CC1)CC)C(C)C
• Canonical SMILES: CCC1CN(CCN1C(C)C)CC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C18H37N3O/c1-6-17-13-20(7-8-21(17)16(2)3)15-18(4,5)14-19-9-11-22-12-10-19/h16-17H,6-15H2,1-5H3
• InChIKey: URSQLISLRXLIGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6650696
• LogD (pH = 7.4): 0.33897388
• Log P: 2.5815485
• 摩尔折射率: 94.8667 cm^3
• 极化性: 37.716206 Å^3
• 极化表面积: 18.95 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: 4
• 质子供体: 0
• Log P: 1.75
• LOG S: -1.96
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 6