2-(dimethylamino)-1-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 491253
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)CN(C)C)CCC1
• Canonical SMILES: CN(CC(=O)N1CCCC(C1)c1nccn1Cc1cscn1)C
• InChI: InChI=1S/C16H23N5OS/c1-19(2)10-15(22)20-6-3-4-13(8-20)16-17-5-7-21(16)9-14-11-23-12-18-14/h5,7,11-13H,3-4,6,8-10H2,1-2H3
• InChIKey: LGIDUBRDIPTFSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-1-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-1-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: N,N-dimethyl-2-oxo-2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2042456
• LogD (pH = 7.4): 0.04789571
• Log P: 0.4271805
• 摩尔折射率: 90.9215 cm^3
• 极化性: 34.868332 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: -0.1
• LOG S: -2.86
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5