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

• ChemBase编号: 382600
• 分子式: C17H25N5OS
• 平均质量: 347.4783
• 单一同位素质量: 347.17798145
• SMILES: c1(nc(sc1)CN(C)C)C(=O)N1CC(c2n(ccn2)CC)CCC1
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)c1csc(n1)CN(C)C
• InChI: InChI=1S/C17H25N5OS/c1-4-21-9-7-18-16(21)13-6-5-8-22(10-13)17(23)14-12-24-15(19-14)11-20(2)3/h7,9,12-13H,4-6,8,10-11H2,1-3H3
• InChIKey: QYXGFKIXIPUAAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl}methyl)dimethylamine
• IUPAC传统名: ({4-[3-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl}methyl)dimethylamine
• 别名: 1-(4-{[3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-1,3-thiazol-2-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.10717898
• LogD (pH = 7.4): 1.2854344
• Log P: 1.3411329
• 摩尔折射率: 96.3189 cm^3
• 极化性: 36.512238 Å^3
• 极化表面积: 54.26 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: 0.03
• LOG S: -3.07
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5