dimethyl({4-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl}methyl)amine

• ChemBase编号: 511400
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c1(C(=O)N2C(CN(c3c(C)cccc3)CC2)C)nc(sc1)CN(C)C
• Canonical SMILES: CN(Cc1scc(n1)C(=O)N1CCN(CC1C)c1ccccc1C)C
• InChI: InChI=1S/C19H26N4OS/c1-14-7-5-6-8-17(14)22-9-10-23(15(2)11-22)19(24)16-13-25-18(20-16)12-21(3)4/h5-8,13,15H,9-12H2,1-4H3
• InChIKey: QPILXOUPRRPSMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({4-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl}methyl)amine
• IUPAC传统名: dimethyl({4-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl}methyl)amine
• 别名: N,N-dimethyl-1-(4-{[2-methyl-4-(2-methylphenyl)-1-piperazinyl]carbonyl}-1,3-thiazol-2-yl)methanamine

理论计算性质

JChem

• 极化性: 38.98035 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2122142
• LogD (pH = 7.4): 2.972028
• Log P: 2.9986808
• 摩尔折射率: 103.6445 cm^3

Provided by Chembridge

• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 1.46
• LOG S: -3.06