2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 387309
• 分子式: C21H28N4OS2
• 平均质量: 416.60322
• 单一同位素质量: 416.17045354
• SMILES: c1(nc(cs1)C)SCC(=O)N1CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1)CSc1scc(n1)C
• InChI: InChI=1S/C21H28N4OS2/c1-17-15-27-21(22-17)28-16-20(26)25-9-5-8-19(14-25)24-12-10-23(11-13-24)18-6-3-2-4-7-18/h2-4,6-7,15,19H,5,8-14,16H2,1H3
• InChIKey: MXSRJWUAAAAJOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]ethanone
• 别名: 1-(1-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-3-piperidinyl)-4-phenylpiperazine

理论计算性质

JChem

• Acid pKa: 18.745642
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2215337
• LogD (pH = 7.4): 2.8100965
• Log P: 3.1053836
• 摩尔折射率: 117.7168 cm^3
• 极化性: 45.208355 Å^3
• 极化表面积: 39.68 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: 3
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.0
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5