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

• ChemBase编号: 858420
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: c1(C2CN(C(=O)Cc3nc(sc3)C)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C17H24N4O2S/c1-13-19-15(12-24-13)10-16(22)21-6-3-4-14(11-21)17-18-5-7-20(17)8-9-23-2/h5,7,12,14H,3-4,6,8-11H2,1-2H3
• InChIKey: NARKJRBZGFNIIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(2-methoxyethyl)-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-methoxyethyl)imidazol-2-yl]piperidin-1-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: 3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-[(2-methyl-1,3-thiazol-4-yl)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.36605448
• LogD (pH = 7.4): 0.99817824
• Log P: 1.0260164
• 摩尔折射率: 93.2362 cm^3
• 极化性: 35.81794 Å^3
• 极化表面积: 60.25 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: 0.52
• LOG S: -2.19
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6