1-[(3-methoxyphenyl)methyl]-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperazin-2-one

• ChemBase编号: 728365
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: N1(C(=O)CN(C(=O)CCc2c(ncs2)C)CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)CCc1scnc1C
• InChI: InChI=1S/C19H23N3O3S/c1-14-17(26-13-20-14)6-7-18(23)22-9-8-21(19(24)12-22)11-15-4-3-5-16(10-15)25-2/h3-5,10,13H,6-9,11-12H2,1-2H3
• InChIKey: ZACSMUHWKPURAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperazin-2-one
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperazin-2-one
• 别名: 1-(3-methoxybenzyl)-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.416943
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.131911
• LogD (pH = 7.4): 1.1322402
• Log P: 1.1322443
• 摩尔折射率: 100.1272 cm^3
• 极化性: 38.425705 Å^3
• 极化表面积: 62.74 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: 1.24
• LOG S: -2.98
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6