4-(dimethyl-1,3-thiazole-5-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 719709
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: c1(C(=O)N2CC(=O)N(Cc3cc(OC)ccc3)CC2)c(nc(s1)C)C
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C18H21N3O3S/c1-12-17(25-13(2)19-12)18(23)21-8-7-20(16(22)11-21)10-14-5-4-6-15(9-14)24-3/h4-6,9H,7-8,10-11H2,1-3H3
• InChIKey: NTVWYBYYNKMCDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.403086
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8304872
• LogD (pH = 7.4): 0.830574
• Log P: 0.83057505
• 摩尔折射率: 95.7615 cm^3
• 极化性: 36.322342 Å^3
• 极化表面积: 62.74 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: 0
• Log P: 0.39
• LOG S: -2.15
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4