1-(3-ethylpiperazin-1-yl)-3-(pyridin-3-yl)propan-1-one

• ChemBase编号: 778486
• 分子式: C14H21N3O
• 平均质量: 247.33604
• 单一同位素质量: 247.16846231
• SMILES: N1(C(=O)CCc2cnccc2)CC(NCC1)CC
• Canonical SMILES: CCC1NCCN(C1)C(=O)CCc1cccnc1
• InChI: InChI=1S/C14H21N3O/c1-2-13-11-17(9-8-16-13)14(18)6-5-12-4-3-7-15-10-12/h3-4,7,10,13,16H,2,5-6,8-9,11H2,1H3
• InChIKey: GJAMUHTXYINCFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-ethylpiperazin-1-yl)-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-(3-ethylpiperazin-1-yl)-3-(pyridin-3-yl)propan-1-one
• 别名: 3-ethyl-1-(3-pyridin-3-ylpropanoyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6711913
• LogD (pH = 7.4): 0.15343036
• Log P: 0.88146895
• 摩尔折射率: 71.1235 cm^3
• 极化性: 28.007204 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.98
• LOG S: -0.54
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4