2-[(3-methoxyphenyl)sulfanyl]-1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 723959
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: c1(n(ccn1)C)C1CCN(C(=O)CSc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)SCC(=O)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C18H23N3O2S/c1-20-11-8-19-18(20)14-6-9-21(10-7-14)17(22)13-24-16-5-3-4-15(12-16)23-2/h3-5,8,11-12,14H,6-7,9-10,13H2,1-2H3
• InChIKey: PWAHJMCXKSPCCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)sulfanyl]-1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(3-methoxyphenyl)sulfanyl]-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone
• 别名: 1-{[(3-methoxyphenyl)thio]acetyl}-4-(1-methyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• Acid pKa: 18.847982
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0529335
• LogD (pH = 7.4): 1.7161901
• Log P: 1.7488235
• 摩尔折射率: 97.2163 cm^3
• 极化性: 37.431725 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.47
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5