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

• ChemBase编号: 825996
• 分子式: C24H33N5O3S
• 平均质量: 471.61552
• 单一同位素质量: 471.23041094
• SMILES: n1c(csc1C)CNC1CCN(c2ccc(C(=O)N3CCN(C(=O)OCC)CC3)cc2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)NCc1csc(n1)C
• InChI: InChI=1S/C24H33N5O3S/c1-3-32-24(31)29-14-12-28(13-15-29)23(30)19-4-6-22(7-5-19)27-10-8-20(9-11-27)25-16-21-17-33-18(2)26-21/h4-7,17,20,25H,3,8-16H2,1-2H3
• InChIKey: OWOLNRBVXHNMEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[4-(4-{[(2-methyl-1,3-thiazol-4-yl)methyl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[4-(4-{[(2-methyl-1,3-thiazol-4-yl)methyl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate
• 别名: ethyl 4-[4-(4-{[(2-methyl-1,3-thiazol-4-yl)methyl]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): -0.9468284
• LogD (pH = 7.4): 0.78067565
• Log P: 1.6609558
• 摩尔折射率: 129.9478 cm^3
• 极化性: 49.369354 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: 2.74
• LOG S: -6.16
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5