3-{1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]piperidin-3-yl}-1-(4-methylpiperazin-1-yl)propan-1-one

• ChemBase编号: 401667
• 分子式: C17H29N5O3S
• 平均质量: 383.50886
• 单一同位素质量: 383.19911081
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1CC(CCC(=O)N2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCN(CC1)C(=O)CCC1CCCN(C1)S(=O)(=O)c1ncn(c1)C
• InChI: InChI=1S/C17H29N5O3S/c1-19-8-10-21(11-9-19)17(23)6-5-15-4-3-7-22(12-15)26(24,25)16-13-20(2)14-18-16/h13-15H,3-12H2,1-2H3
• InChIKey: OBJYDHCWVPUWBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]piperidin-3-yl}-1-(4-methylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-[1-(1-methylimidazol-4-ylsulfonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
• 别名: 1-methyl-4-(3-{1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]piperidin-3-yl}propanoyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5676891
• LogD (pH = 7.4): -0.16477382
• Log P: -0.0019440907
• 摩尔折射率: 101.321 cm^3
• 极化性: 39.46619 Å^3
• 极化表面积: 78.75 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: 5
• 质子供体: 0
• Log P: -0.5
• LOG S: -2.88
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 4