1-(4-ethylpiperazin-1-yl)-3-{1-[2-(pyridin-3-yloxy)acetyl]piperidin-4-yl}propan-1-one

• ChemBase编号: 733910
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: N1(C(=O)CCC2CCN(C(=O)COc3cnccc3)CC2)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)C(=O)COc1cccnc1
• InChI: InChI=1S/C21H32N4O3/c1-2-23-12-14-25(15-13-23)20(26)6-5-18-7-10-24(11-8-18)21(27)17-28-19-4-3-9-22-16-19/h3-4,9,16,18H,2,5-8,10-15,17H2,1H3
• InChIKey: WGPYSOXCWANQOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethylpiperazin-1-yl)-3-{1-[2-(pyridin-3-yloxy)acetyl]piperidin-4-yl}propan-1-one
• IUPAC传统名: 1-(4-ethylpiperazin-1-yl)-3-{1-[2-(pyridin-3-yloxy)acetyl]piperidin-4-yl}propan-1-one
• 别名: 1-ethyl-4-(3-{1-[(pyridin-3-yloxy)acetyl]piperidin-4-yl}propanoyl)piperazine

理论计算性质

JChem

• Acid pKa: 16.583939
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6262443
• LogD (pH = 7.4): -0.0014506052
• Log P: 0.2669128
• 摩尔折射率: 108.0368 cm^3
• 极化性: 42.068214 Å^3
• 极化表面积: 65.98 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: 5
• 质子供体: 0
• Log P: 0.9
• LOG S: -2.8
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7