2-[(2-methylphenyl)sulfanyl]-1-[2-(morpholine-4-carbonyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 591003
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: C1(N(C(=O)CSc2c(C)cccc2)CCNC1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(N1CCNCC1C(=O)N1CCOCC1)CSc1ccccc1C
• InChI: InChI=1S/C18H25N3O3S/c1-14-4-2-3-5-16(14)25-13-17(22)21-7-6-19-12-15(21)18(23)20-8-10-24-11-9-20/h2-5,15,19H,6-13H2,1H3
• InChIKey: GWLJCDNAKWLPRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-methylphenyl)sulfanyl]-1-[2-(morpholine-4-carbonyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(2-methylphenyl)sulfanyl]-1-[2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone
• 别名: 4-[(1-{[(2-methylphenyl)thio]acetyl}-2-piperazinyl)carbonyl]morpholine

理论计算性质

JChem

• Acid pKa: 17.754356
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0745784
• LogD (pH = 7.4): 0.33131474
• Log P: 0.4978636
• 摩尔折射率: 98.9813 cm^3
• 极化性: 38.587322 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.26
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4