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

• ChemBase编号: 522075
• 分子式: C15H25N3O2S
• 平均质量: 311.4429
• 单一同位素质量: 311.16674806
• SMILES: n1c(sc(c1C)C)CCNC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C15H25N3O2S/c1-4-20-15(19)18-9-6-13(7-10-18)16-8-5-14-17-11(2)12(3)21-14/h13,16H,4-10H2,1-3H3
• InChIKey: USCXKGBRJROBCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[2-(dimethyl-1,3-thiazol-2-yl)ethyl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[2-(dimethyl-1,3-thiazol-2-yl)ethyl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-{[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]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): -1.7056162
• LogD (pH = 7.4): -0.90406835
• Log P: 1.5075971
• 摩尔折射率: 84.2831 cm^3
• 极化性: 32.68166 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: 1.71
• LOG S: -1.92
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6