1-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-[(2-methylphenyl)sulfanyl]ethan-1-one

• ChemBase编号: 397531
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: c1(n(ccn1)CCOC)C1CCN(C(=O)CSc2c(C)cccc2)CC1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)CSc1ccccc1C
• InChI: InChI=1S/C20H27N3O2S/c1-16-5-3-4-6-18(16)26-15-19(24)22-10-7-17(8-11-22)20-21-9-12-23(20)13-14-25-2/h3-6,9,12,17H,7-8,10-11,13-15H2,1-2H3
• InChIKey: CXIVTRKMZAPQLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.847672
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7005264
• LogD (pH = 7.4): 2.3434412
• Log P: 2.3729408
• 摩尔折射率: 106.8378 cm^3
• 极化性: 41.051544 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.53
• LOG S: -4.08
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7