(2-{2-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

• ChemBase编号: 627855
• 分子式: C18H27N5OS
• 平均质量: 361.50488
• 单一同位素质量: 361.19363151
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CCN(C)C)CCC2)c(nc(s1)C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1sc(nc1C)C)C
• InChI: InChI=1S/C18H27N5OS/c1-13-16(25-14(2)20-13)18(24)23-8-5-6-15(12-23)17-19-7-9-22(17)11-10-21(3)4/h7,9,15H,5-6,8,10-12H2,1-4H3
• InChIKey: JJWMRVACLFMXCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{2-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{2-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]imidazol-1-yl}ethyl)dimethylamine
• 别名: 2-(2-{1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.495441
• LogD (pH = 7.4): -0.5398799
• Log P: 0.98943025
• 摩尔折射率: 100.908 cm^3
• 极化性: 38.190533 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: 0.12
• LOG S: -3.25
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5