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

• ChemBase编号: 716732
• 分子式: C25H34N4O4S
• 平均质量: 486.62686
• 单一同位素质量: 486.23007659
• SMILES: c1(nc(sc1)C)C(=O)N1CC(COc2ccc(CN3CCN(C(=O)OCC)CC3)cc2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1csc(n1)C
• InChI: InChI=1S/C25H34N4O4S/c1-3-32-25(31)28-13-11-27(12-14-28)15-20-6-8-22(9-7-20)33-17-21-5-4-10-29(16-21)24(30)23-18-34-19(2)26-23/h6-9,18,21H,3-5,10-17H2,1-2H3
• InChIKey: KGOMYJKDNNSGTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5141832
• LogD (pH = 7.4): 2.529448
• Log P: 2.5848246
• 摩尔折射率: 132.1465 cm^3
• 极化性: 50.768993 Å^3
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.38
• LOG S: -4.64
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 6