4-(1-{[2-(2,2-dimethylpropanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}piperidin-4-yl)morpholine

• ChemBase编号: 407230
• 分子式: C21H38N4O4S
• 平均质量: 442.61582
• 单一同位素质量: 442.26137672
• SMILES: c1(S(=O)(=O)CC(C)(C)C)n(c(cn1)CN1CCC(N2CCOCC2)CC1)CCOC
• Canonical SMILES: COCCn1c(CN2CCC(CC2)N2CCOCC2)cnc1S(=O)(=O)CC(C)(C)C
• InChI: InChI=1S/C21H38N4O4S/c1-21(2,3)17-30(26,27)20-22-15-19(25(20)11-12-28-4)16-23-7-5-18(6-8-23)24-9-13-29-14-10-24/h15,18H,5-14,16-17H2,1-4H3
• InChIKey: WQVYULYKLSMSHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[2-(2,2-dimethylpropanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}piperidin-4-yl)morpholine
• IUPAC传统名: 4-(1-{[2-(2,2-dimethylpropanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}piperidin-4-yl)morpholine
• 别名: 4-(1-{[2-[(2,2-dimethylpropyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-piperidinyl)morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.2518831
• LogD (pH = 7.4): 0.9174485
• Log P: 1.0002317
• 摩尔折射率: 119.435 cm^3
• 极化性: 47.367615 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.17
• LOG S: 0.53
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 8