2-(dimethylamino)-1-[4-(2-methanesulfonylethyl)piperazin-1-yl]-2-(4-methylphenyl)ethan-1-one

• ChemBase编号: 679511
• 分子式: C18H29N3O3S
• 平均质量: 367.50616
• 单一同位素质量: 367.1929628
• SMILES: C(=O)(N1CCN(CCS(=O)(=O)C)CC1)C(c1ccc(cc1)C)N(C)C
• Canonical SMILES: CN(C(C(=O)N1CCN(CC1)CCS(=O)(=O)C)c1ccc(cc1)C)C
• InChI: InChI=1S/C18H29N3O3S/c1-15-5-7-16(8-6-15)17(19(2)3)18(22)21-11-9-20(10-12-21)13-14-25(4,23)24/h5-8,17H,9-14H2,1-4H3
• InChIKey: UTOJFMVTAIWOHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4262572
• LogD (pH = 7.4): 0.2659365
• Log P: 0.28522518
• 摩尔折射率: 101.2049 cm^3
• 极化性: 40.05494 Å^3
• 极化表面积: 60.93 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: 1.25
• LOG S: -2.95
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6