1-(4-ethylpiperazin-1-yl)-3-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-4-yl]propan-1-one

• ChemBase编号: 817308
• 分子式: C20H33N3O4
• 平均质量: 379.49372
• 单一同位素质量: 379.24710655
• SMILES: C1(=C(OCCO1)C)C(=O)N1CCC(CCC(=O)N2CCN(CC2)CC)CC1
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C20H33N3O4/c1-3-21-10-12-22(13-11-21)18(24)5-4-17-6-8-23(9-7-17)20(25)19-16(2)26-14-15-27-19/h17H,3-15H2,1-2H3
• InChIKey: HNQGCTOSGSEEFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethylpiperazin-1-yl)-3-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-4-yl]propan-1-one
• IUPAC传统名: 1-(4-ethylpiperazin-1-yl)-3-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-4-yl]propan-1-one
• 别名: 1-ethyl-4-(3-{1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-4-piperidinyl}propanoyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.086124
• LogD (pH = 7.4): -0.5260814
• Log P: -0.25862628
• 摩尔折射率: 106.1769 cm^3
• 极化性: 40.49111 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.85
• LOG S: -1.74
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 4