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

• ChemBase编号: 414710
• 分子式: C15H26N4OS
• 平均质量: 310.45814
• 单一同位素质量: 310.18273247
• SMILES: c1(nc(sc1)CN(C)C)C(=O)N1CC(N(CC1)CC)(C)C
• Canonical SMILES: CCN1CCN(CC1(C)C)C(=O)c1csc(n1)CN(C)C
• InChI: InChI=1S/C15H26N4OS/c1-6-19-8-7-18(11-15(19,2)3)14(20)12-10-21-13(16-12)9-17(4)5/h10H,6-9,11H2,1-5H3
• InChIKey: VNDZTZLLNUFUTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(4-ethyl-3,3-dimethylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl}dimethylamine
• IUPAC传统名: {[4-(4-ethyl-3,3-dimethylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl}dimethylamine
• 别名: ({4-[(4-ethyl-3,3-dimethylpiperazin-1-yl)carbonyl]-1,3-thiazol-2-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4165468
• LogD (pH = 7.4): 0.9136065
• Log P: 1.2315238
• 摩尔折射率: 87.4916 cm^3
• 极化性: 33.539032 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: 4
• 质子供体: 0
• Log P: 0.78
• LOG S: -2.13
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4