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

• ChemBase编号: 572463
• 分子式: C23H33N3O4
• 平均质量: 415.52582
• 单一同位素质量: 415.24710655
• SMILES: C(=O)(N1CCC(CCC(=O)N2CCN(CC2)CC)CC1)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)C(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H33N3O4/c1-2-24-11-13-25(14-12-24)22(27)6-3-18-7-9-26(10-8-18)23(28)19-4-5-20-21(17-19)30-16-15-29-20/h4-5,17-18H,2-3,6-16H2,1H3
• InChIKey: AMAMRYLBAYVGIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
• 别名: 1-{3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-4-piperidinyl]propanoyl}-4-ethylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4925088
• LogD (pH = 7.4): 1.0675335
• Log P: 1.3349886
• 摩尔折射率: 115.8595 cm^3
• 极化性: 44.542587 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: 2.07
• LOG S: -2.23
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 4