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

• ChemBase编号: 729200
• 分子式: C25H36N4O6S
• 平均质量: 520.64154
• 单一同位素质量: 520.23555589
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CC(COc2ccc(CN3CCN(C(=O)OCC)CC3)cc2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1ccc(cc1)OCC1CCCN(C1)S(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C25H36N4O6S/c1-4-33-25(30)28-14-12-27(13-15-28)16-21-7-9-23(10-8-21)34-18-22-6-5-11-29(17-22)36(31,32)24-19(2)26-35-20(24)3/h7-10,22H,4-6,11-18H2,1-3H3
• InChIKey: FKEUZPCNUGNNNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[4-({1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-yl}methoxy)phenyl]methyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[(4-{[1-(dimethyl-1,2-oxazol-4-ylsulfonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine-1-carboxylate
• 别名: ethyl 4-[4-({1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-3-piperidinyl}methoxy)benzyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.79734385
• LogD (pH = 7.4): 1.8126076
• Log P: 1.867984
• 摩尔折射率: 137.1321 cm^3
• 极化性: 53.219334 Å^3
• 极化表面积: 105.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 3.68
• LOG S: -4.03
• 极化表面积: 105.42 Å^2
• 可自由旋转的化学键: 6