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

• ChemBase编号: 415415
• 分子式: C17H24N4O2S2
• 平均质量: 380.52806
• 单一同位素质量: 380.13406803
• SMILES: c1(C2CN(C(=O)CSc3nc(cs3)C)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)CSc1scc(n1)C
• InChI: InChI=1S/C17H24N4O2S2/c1-13-11-24-17(19-13)25-12-15(22)21-6-3-4-14(10-21)16-18-5-7-20(16)8-9-23-2/h5,7,11,14H,3-4,6,8-10,12H2,1-2H3
• InChIKey: QPQIPLJSKRULNW-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-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
• 别名: 3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}piperidine

理论计算性质

JChem

• Acid pKa: 18.754272
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8311952
• LogD (pH = 7.4): 1.4620183
• Log P: 1.4898398
• 摩尔折射率: 100.9158 cm^3
• 极化性: 38.89952 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.77
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7