1-(4-ethylpiperazin-1-yl)-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]propan-1-one

• ChemBase编号: 662050
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: C(=O)(c1cscc1)N1CCC(CCC(=O)N2CCN(CC2)CC)CC1
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)C(=O)c1cscc1
• InChI: InChI=1S/C19H29N3O2S/c1-2-20-10-12-21(13-11-20)18(23)4-3-16-5-8-22(9-6-16)19(24)17-7-14-25-15-17/h7,14-16H,2-6,8-13H2,1H3
• InChIKey: QJBWTMZYOWZOKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethylpiperazin-1-yl)-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]propan-1-one
• IUPAC传统名: 1-(4-ethylpiperazin-1-yl)-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]propan-1-one
• 别名: 1-ethyl-4-{3-[1-(3-thienylcarbonyl)-4-piperidinyl]propanoyl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.22519928
• LogD (pH = 7.4): 1.3348429
• Log P: 1.602298
• 摩尔折射率: 102.0079 cm^3
• 极化性: 38.896675 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 1.68
• LOG S: -2.23
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4