1-(4-ethylpiperazin-1-yl)-3-{1-[2-(1H-1,2,4-triazol-1-yl)acetyl]piperidin-4-yl}propan-1-one

• ChemBase编号: 555267
• 分子式: C18H30N6O2
• 平均质量: 362.4698
• 单一同位素质量: 362.24302423
• SMILES: C(=O)(N1CCC(CCC(=O)N2CCN(CC2)CC)CC1)Cn1ncnc1
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)C(=O)Cn1cncn1
• InChI: InChI=1S/C18H30N6O2/c1-2-21-9-11-23(12-10-21)17(25)4-3-16-5-7-22(8-6-16)18(26)13-24-15-19-14-20-24/h14-16H,2-13H2,1H3
• InChIKey: VJFBDZLJJIEXSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.444105
• LogD (pH = 7.4): -0.88386077
• Log P: -0.6164031
• 摩尔折射率: 111.808 cm^3
• 极化性: 38.23674 Å^3
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.3
• LOG S: 0.07
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 5