1-(4-{[1-(2-ethoxyethyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}piperazin-1-yl)propan-1-one

• ChemBase编号: 501359
• 分子式: C17H31N3O2
• 平均质量: 309.44694
• 单一同位素质量: 309.24162725
• SMILES: N1(C(=O)CC)CCN(CC2=CCCN(C2)CCOCC)CC1
• Canonical SMILES: CCOCCN1CCC=C(C1)CN1CCN(CC1)C(=O)CC
• InChI: InChI=1S/C17H31N3O2/c1-3-17(21)20-10-8-19(9-11-20)15-16-6-5-7-18(14-16)12-13-22-4-2/h6H,3-5,7-15H2,1-2H3
• InChIKey: RHOSFYODSFSSBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[1-(2-ethoxyethyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}piperazin-1-yl)propan-1-one
• IUPAC传统名: 1-(4-{[1-(2-ethoxyethyl)-5,6-dihydro-2H-pyridin-3-yl]methyl}piperazin-1-yl)propan-1-one
• 别名: 1-{[1-(2-ethoxyethyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}-4-propionylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7926488
• LogD (pH = 7.4): -0.83488613
• Log P: 0.59024024
• 摩尔折射率: 91.6165 cm^3
• 极化性: 35.294422 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.52
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7