1-[3-(3-ethylphenoxy)azetidin-1-yl]-4-(4-methylpiperazin-1-yl)pentan-1-one

• ChemBase编号: 500474
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(C(=O)CCC(N2CCN(CC2)C)C)CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)CCC(N1CCN(CC1)C)C
• InChI: InChI=1S/C21H33N3O2/c1-4-18-6-5-7-19(14-18)26-20-15-24(16-20)21(25)9-8-17(2)23-12-10-22(3)11-13-23/h5-7,14,17,20H,4,8-13,15-16H2,1-3H3
• InChIKey: NEEPPGDPFXLFKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-ethylphenoxy)azetidin-1-yl]-4-(4-methylpiperazin-1-yl)pentan-1-one
• IUPAC传统名: 1-[3-(3-ethylphenoxy)azetidin-1-yl]-4-(4-methylpiperazin-1-yl)pentan-1-one
• 别名: 1-{4-[3-(3-ethylphenoxy)-1-azetidinyl]-1-methyl-4-oxobutyl}-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.47522855
• LogD (pH = 7.4): 1.2149583
• Log P: 2.5882127
• 摩尔折射率: 105.5072 cm^3
• 极化性: 41.358604 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: 2.05
• LOG S: -3.57
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7