ethyl 4-[4-(4-{[1-(1,3-thiazol-2-yl)ethyl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate

• ChemBase编号: 793972
• 分子式: C24H33N5O3S
• 平均质量: 471.61552
• 单一同位素质量: 471.23041094
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)c1ccc(N2CCC(NC(c3nccs3)C)CC2)cc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)NC(c1nccs1)C
• InChI: InChI=1S/C24H33N5O3S/c1-3-32-24(31)29-15-13-28(14-16-29)23(30)19-4-6-21(7-5-19)27-11-8-20(9-12-27)26-18(2)22-25-10-17-33-22/h4-7,10,17-18,20,26H,3,8-9,11-16H2,1-2H3
• InChIKey: HUVJVMNNWFVAJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.33761653
• LogD (pH = 7.4): 1.3959262
• Log P: 2.0983498
• 摩尔折射率: 129.8502 cm^3
• 极化性: 49.451656 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.55
• LOG S: -5.88
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5