2-(dimethylamino)-1-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-2-(2-methylphenyl)ethan-1-one

• ChemBase编号: 331776
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: C(=O)(N1CCN(Cc2nc(sc2)C)CC1)C(c1c(C)cccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)N1CCN(CC1)Cc1csc(n1)C)C
• InChI: InChI=1S/C20H28N4OS/c1-15-7-5-6-8-18(15)19(22(3)4)20(25)24-11-9-23(10-12-24)13-17-14-26-16(2)21-17/h5-8,14,19H,9-13H2,1-4H3
• InChIKey: LFHBYSFDNIKYOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-1-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-2-(2-methylphenyl)ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-1-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-2-(2-methylphenyl)ethanone
• 别名: N,N-dimethyl-1-(2-methylphenyl)-2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-piperazinyl}-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.027961615
• LogD (pH = 7.4): 1.8627992
• Log P: 2.1933353
• 摩尔折射率: 106.877 cm^3
• 极化性: 41.319477 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: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -4.08
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5