ethyl 4-{[(4-ethyl-1,3-thiazol-2-yl)methyl]amino}piperidine-1-carboxylate

• ChemBase编号: 822453
• 分子式: C14H23N3O2S
• 平均质量: 297.41632
• 单一同位素质量: 297.15109799
• SMILES: n1c(scc1CC)CNC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCc1scc(n1)CC
• InChI: InChI=1S/C14H23N3O2S/c1-3-11-10-20-13(16-11)9-15-12-5-7-17(8-6-12)14(18)19-4-2/h10,12,15H,3-9H2,1-2H3
• InChIKey: SQWIYNIYEHGGGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[(4-ethyl-1,3-thiazol-2-yl)methyl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[(4-ethyl-1,3-thiazol-2-yl)methyl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-{[(4-ethyl-1,3-thiazol-2-yl)methyl]amino}piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2187468
• LogD (pH = 7.4): 0.51408935
• Log P: 1.3252594
• 摩尔折射率: 79.1543 cm^3
• 极化性: 31.004429 Å^3
• 极化表面积: 54.46 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: 1.72
• LOG S: -1.83
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6