({4-[4-(4-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-1,3-thiazol-2-yl}methyl)dimethylamine

• ChemBase编号: 629700
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: c1(C(=O)N2C(CN(c3ccc(cc3)OC)CC2)C)nc(sc1)CN(C)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1)C)C(=O)c1csc(n1)CN(C)C
• InChI: InChI=1S/C19H26N4O2S/c1-14-11-22(15-5-7-16(25-4)8-6-15)9-10-23(14)19(24)17-13-26-18(20-17)12-21(2)3/h5-8,13-14H,9-12H2,1-4H3
• InChIKey: QDZHTGGGWKVWBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[4-(4-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-1,3-thiazol-2-yl}methyl)dimethylamine
• IUPAC传统名: ({4-[4-(4-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-1,3-thiazol-2-yl}methyl)dimethylamine
• 别名: 1-(4-{[4-(4-methoxyphenyl)-2-methyl-1-piperazinyl]carbonyl}-1,3-thiazol-2-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5301893
• LogD (pH = 7.4): 2.3007925
• Log P: 2.327588
• 摩尔折射率: 105.0665 cm^3
• 极化性: 39.744633 Å^3
• 极化表面积: 48.91 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: 0.8
• LOG S: -2.61
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 5