1-(4-ethylpiperazin-1-yl)-3-[1-(1H-pyrazole-4-sulfonyl)piperidin-4-yl]propan-1-one

• ChemBase编号: 772262
• 分子式: C17H29N5O3S
• 平均质量: 383.50886
• 单一同位素质量: 383.19911081
• SMILES: S(=O)(=O)(c1c[nH]nc1)N1CCC(CCC(=O)N2CCN(CC2)CC)CC1
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)S(=O)(=O)c1c[nH]nc1
• InChI: InChI=1S/C17H29N5O3S/c1-2-20-9-11-21(12-10-20)17(23)4-3-15-5-7-22(8-6-15)26(24,25)16-13-18-19-14-16/h13-15H,2-12H2,1H3,(H,18,19)
• InChIKey: XFHNTYMAKILGCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethylpiperazin-1-yl)-3-[1-(1H-pyrazole-4-sulfonyl)piperidin-4-yl]propan-1-one
• IUPAC传统名: 1-(4-ethylpiperazin-1-yl)-3-[1-(1H-pyrazole-4-sulfonyl)piperidin-4-yl]propan-1-one
• 别名: 1-ethyl-4-{3-[1-(1H-pyrazol-4-ylsulfonyl)piperidin-4-yl]propanoyl}piperazine

理论计算性质

JChem

• Acid pKa: 9.90021
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9460843
• LogD (pH = 7.4): -0.38738513
• Log P: -0.11856945
• 摩尔折射率: 101.669 cm^3
• 极化性: 39.53426 Å^3
• 极化表面积: 89.61 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: 5
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.63
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 5