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

• ChemBase编号: 373844
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: N1(C(=O)CCc2c(ncs2)C)CCN(c2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)CCc1scnc1C
• InChI: InChI=1S/C19H23N3O3S/c1-14-17(26-13-20-14)7-8-18(23)22-11-9-21(10-12-22)16-5-3-15(4-6-16)19(24)25-2/h3-6,13H,7-12H2,1-2H3
• InChIKey: REDIWUUYAAQXJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3599255
• LogD (pH = 7.4): 2.3602867
• Log P: 2.3602915
• 摩尔折射率: 101.8941 cm^3
• 极化性: 38.419346 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: 2.12
• LOG S: -3.73
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6