ethyl 4-[(4-{[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine-1-carboxylate

• ChemBase编号: 415508
• 分子式: C23H31N5O4S
• 平均质量: 473.58834
• 单一同位素质量: 473.2096755
• SMILES: N1(C(=O)c2nsnc2)CC(COc2ccc(CN3CCN(C(=O)OCC)CC3)cc2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1cnsn1
• InChI: InChI=1S/C23H31N5O4S/c1-2-31-23(30)27-12-10-26(11-13-27)15-18-5-7-20(8-6-18)32-17-19-4-3-9-28(16-19)22(29)21-14-24-33-25-21/h5-8,14,19H,2-4,9-13,15-17H2,1H3
• InChIKey: FWHBNTDKZBIBAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-{[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[(4-{[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine-1-carboxylate
• 别名: ethyl 4-(4-{[1-(1,2,5-thiadiazol-3-ylcarbonyl)-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): 1.1147802
• LogD (pH = 7.4): 2.1300423
• Log P: 2.1854186
• 摩尔折射率: 127.2736 cm^3
• 极化性: 48.208992 Å^3
• 极化表面积: 88.1 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: 7
• 质子供体: 0
• Log P: 3.28
• LOG S: -3.91
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 6