methyl 1-({6-[methyl(2-phenylethyl)carbamoyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidine-2-carboxylate

• ChemBase编号: 718529
• 分子式: C23H28N4O3S
• 平均质量: 440.55842
• 单一同位素质量: 440.18821178
• SMILES: c1(c(n2c(n1)scc2)CN1C(C(=O)OC)CCCC1)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: COC(=O)C1CCCCN1Cc1c(nc2n1ccs2)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C23H28N4O3S/c1-25(13-11-17-8-4-3-5-9-17)21(28)20-19(27-14-15-31-23(27)24-20)16-26-12-7-6-10-18(26)22(29)30-2/h3-5,8-9,14-15,18H,6-7,10-13,16H2,1-2H3
• InChIKey: GRUNDZJJWQTGBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-({6-[methyl(2-phenylethyl)carbamoyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidine-2-carboxylate
• IUPAC传统名: methyl 1-({6-[methyl(2-phenylethyl)carbamoyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidine-2-carboxylate
• 别名: methyl 1-[(6-{[methyl(2-phenylethyl)amino]carbonyl}imidazo[2,1-b][1,3]thiazol-5-yl)methyl]-2-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.872249
• LogD (pH = 7.4): 3.035295
• Log P: 3.0378256
• 摩尔折射率: 132.541 cm^3
• 极化性: 46.245186 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.2
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7