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

• ChemBase编号: 673907
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C(=O)(N1CCN(CC1)CCc1ccccc1)CC1CN(C(C)C)CCO1
• Canonical SMILES: O=C(N1CCN(CC1)CCc1ccccc1)CC1OCCN(C1)C(C)C
• InChI: InChI=1S/C21H33N3O2/c1-18(2)24-14-15-26-20(17-24)16-21(25)23-12-10-22(11-13-23)9-8-19-6-4-3-5-7-19/h3-7,18,20H,8-17H2,1-2H3
• InChIKey: MELGYJTWYINLJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-phenylethyl)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-phenylethyl)piperazin-1-yl]ethanone
• 别名: 4-isopropyl-2-{2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7863797
• LogD (pH = 7.4): 1.4077222
• Log P: 2.0204785
• 摩尔折射率: 105.7175 cm^3
• 极化性: 41.37503 Å^3
• 极化表面积: 36.02 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: 2.09
• LOG S: -3.61
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6