1-[4-(2-methanesulfonylethyl)piperazin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase编号: 705434
• 分子式: C14H23N3O3S2
• 平均质量: 345.48072
• 单一同位素质量: 345.11808361
• SMILES: S(=O)(=O)(CCN1CCN(C(=O)CCc2c(ncs2)C)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)CCS(=O)(=O)C)CCc1scnc1C
• InChI: InChI=1S/C14H23N3O3S2/c1-12-13(21-11-15-12)3-4-14(18)17-7-5-16(6-8-17)9-10-22(2,19)20/h11H,3-10H2,1-2H3
• InChIKey: XQIHNRCORNZYSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methanesulfonylethyl)piperazin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[4-(2-methanesulfonylethyl)piperazin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: 1-[2-(methylsulfonyl)ethyl]-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.98725885
• LogD (pH = 7.4): -0.8565606
• Log P: -0.85461324
• 摩尔折射率: 87.4377 cm^3
• 极化性: 34.53584 Å^3
• 极化表面积: 70.58 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: 5
• 质子供体: 0
• Log P: -0.35
• LOG S: -2.73
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 6