1-[4-(2-phenoxyethyl)piperazin-1-yl]-2-[4-(propan-2-yl)morpholin-2-yl]ethan-1-one

• ChemBase编号: 706392
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: C(=O)(N1CCN(CC1)CCOc1ccccc1)CC1CN(C(C)C)CCO1
• Canonical SMILES: CC(N1CCOC(C1)CC(=O)N1CCN(CC1)CCOc1ccccc1)C
• InChI: InChI=1S/C21H33N3O3/c1-18(2)24-13-15-27-20(17-24)16-21(25)23-10-8-22(9-11-23)12-14-26-19-6-4-3-5-7-19/h3-7,18,20H,8-17H2,1-2H3
• InChIKey: DBYZXLPFPXKIQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-phenoxyethyl)piperazin-1-yl]-2-[4-(propan-2-yl)morpholin-2-yl]ethan-1-one
• IUPAC传统名: 2-(4-isopropylmorpholin-2-yl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone
• 别名: 4-isopropyl-2-{2-oxo-2-[4-(2-phenoxyethyl)-1-piperazinyl]ethyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5639153
• LogD (pH = 7.4): 1.2315553
• Log P: 1.6513938
• 摩尔折射率: 106.9021 cm^3
• 极化性: 42.12488 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.61
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7