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

• ChemBase编号: 666065
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c1(nc(sc1)CN(C)C)C(=O)N1CC(c2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: CN(Cc1scc(n1)C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C19H23N5OS/c1-23(2)11-17-20-16(12-26-17)19(25)24-9-5-6-13(10-24)18-21-14-7-3-4-8-15(14)22-18/h3-4,7-8,12-13H,5-6,9-11H2,1-2H3,(H,21,22)
• InChIKey: WOEKCMUSUWOIOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.727527
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1873211
• LogD (pH = 7.4): 2.135483
• Log P: 2.1653771
• 摩尔折射率: 102.6293 cm^3
• 极化性: 40.385925 Å^3
• 极化表面积: 65.12 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: 1
• Log P: 1.14
• LOG S: -2.87
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4