ethyl 4-[3-(4-methyl-1,3-thiazol-5-yl)propanamido]piperidine-1-carboxylate

• ChemBase编号: 705792
• 分子式: C15H23N3O3S
• 平均质量: 325.42642
• 单一同位素质量: 325.14601261
• SMILES: N1(C(=O)OCC)CCC(NC(=O)CCc2c(ncs2)C)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)CCc1scnc1C
• InChI: InChI=1S/C15H23N3O3S/c1-3-21-15(20)18-8-6-12(7-9-18)17-14(19)5-4-13-11(2)16-10-22-13/h10,12H,3-9H2,1-2H3,(H,17,19)
• InChIKey: GRZGKNVYZQUCQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[3-(4-methyl-1,3-thiazol-5-yl)propanamido]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[3-(4-methyl-1,3-thiazol-5-yl)propanamido]piperidine-1-carboxylate
• 别名: ethyl 4-{[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]amino}-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.28423
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.62436473
• LogD (pH = 7.4): 0.62469393
• Log P: 0.62469816
• 摩尔折射率: 84.518 cm^3
• 极化性: 32.577816 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 0.39
• LOG S: -1.91
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6