methyl 4-{4-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]piperazin-1-yl}benzoate

• ChemBase编号: 646846
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: c1(CC(=O)N2CCN(c3ccc(C(=O)OC)cc3)CC2)sc(nc1C)C
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C19H23N3O3S/c1-13-17(26-14(2)20-13)12-18(23)22-10-8-21(9-11-22)16-6-4-15(5-7-16)19(24)25-3/h4-7H,8-12H2,1-3H3
• InChIKey: VJYIHYIFFCOOMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{4-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]piperazin-1-yl}benzoate
• IUPAC传统名: methyl 4-{4-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]piperazin-1-yl}benzoate
• 别名: methyl 4-{4-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-1-piperazinyl}benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0368748
• LogD (pH = 7.4): 2.0387633
• Log P: 2.0387874
• 摩尔折射率: 101.5798 cm^3
• 极化性: 38.339962 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.86
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5