ethyl 4-{1-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperidin-3-yl}piperazine-1-carboxylate

• ChemBase编号: 605533
• 分子式: C17H27N5O3S
• 平均质量: 381.49298
• 单一同位素质量: 381.18346075
• SMILES: c1(nc(sc1)NC)C(=O)N1CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)c1csc(n1)NC
• InChI: InChI=1S/C17H27N5O3S/c1-3-25-17(24)21-9-7-20(8-10-21)13-5-4-6-22(11-13)15(23)14-12-26-16(18-2)19-14/h12-13H,3-11H2,1-2H3,(H,18,19)
• InChIKey: SUSYKQUSIKHRRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperidin-3-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperidin-3-yl}piperazine-1-carboxylate
• 别名: ethyl 4-(1-{[2-(methylamino)-1,3-thiazol-4-yl]carbonyl}-3-piperidinyl)-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 16.20805
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.08838856
• LogD (pH = 7.4): 0.96898776
• Log P: 1.0072316
• 摩尔折射率: 101.3571 cm^3
• 极化性: 38.092697 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.79
• LOG S: -2.62
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5