6-{4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidine-1-carbonyl}-2,2-dimethyl-3,4-dihydro-2H-pyran-4-one

• ChemBase编号: 556931
• 分子式: C22H35N3O4
• 平均质量: 405.531
• 单一同位素质量: 405.26275662
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N1CCC(CCC(=O)N2CCN(CC2)CC)CC1
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)C(=O)C1=CC(=O)CC(O1)(C)C
• InChI: InChI=1S/C22H35N3O4/c1-4-23-11-13-24(14-12-23)20(27)6-5-17-7-9-25(10-8-17)21(28)19-15-18(26)16-22(2,3)29-19/h15,17H,4-14,16H2,1-3H3
• InChIKey: HRIALXKJELDWJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidine-1-carbonyl}-2,2-dimethyl-3,4-dihydro-2H-pyran-4-one
• IUPAC传统名: 6-{4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidine-1-carbonyl}-2,2-dimethyl-3H-pyran-4-one
• 别名: 6-({4-[3-(4-ethyl-1-piperazinyl)-3-oxopropyl]-1-piperidinyl}carbonyl)-2,2-dimethyl-2,3-dihydro-4H-pyran-4-one

理论计算性质

JChem

• Acid pKa: 18.373306
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1180964
• LogD (pH = 7.4): 0.44194663
• Log P: 0.7094017
• 摩尔折射率: 113.6619 cm^3
• 极化性: 43.54948 Å^3
• 极化表面积: 70.16 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: 2.01
• LOG S: -1.7
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4