2-(dimethyl-1,3-thiazol-5-yl)-1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 728507
• 分子式: C22H30N4OS
• 平均质量: 398.5648
• 单一同位素质量: 398.2140326
• SMILES: c1(CC(=O)N2CC(N3CCN(CC3)c3ccccc3)CCC2)sc(nc1C)C
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1)Cc1sc(nc1C)C
• InChI: InChI=1S/C22H30N4OS/c1-17-21(28-18(2)23-17)15-22(27)26-10-6-9-20(16-26)25-13-11-24(12-14-25)19-7-4-3-5-8-19/h3-5,7-8,20H,6,9-16H2,1-2H3
• InChIKey: MHNGOWZPSAOKHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]ethanone
• 别名: 1-{1-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-3-piperidinyl}-4-phenylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3277708
• LogD (pH = 7.4): 2.037327
• Log P: 2.5195196
• 摩尔折射率: 114.7848 cm^3
• 极化性: 43.887825 Å^3
• 极化表面积: 39.68 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: 3
• 质子供体: 0
• Log P: 3.67
• LOG S: -3.89
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4