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

• ChemBase编号: 828332
• 分子式: C18H27N5OS
• 平均质量: 361.50488
• 单一同位素质量: 361.19363151
• SMILES: c1(C2CN(C(=O)Cc3nc(sc3)C)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)Cc1csc(n1)C)C
• InChI: InChI=1S/C18H27N5OS/c1-14-20-16(13-25-14)11-17(24)23-7-4-5-15(12-23)18-19-6-8-22(18)10-9-21(2)3/h6,8,13,15H,4-5,7,9-12H2,1-3H3
• InChIKey: OSSYWDSUHXIOQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3945045
• LogD (pH = 7.4): -0.43769008
• Log P: 1.0916364
• 摩尔折射率: 100.2118 cm^3
• 极化性: 38.46492 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.67
• LOG S: -2.41
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6