3-(1-{[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}piperidin-3-yl)propan-1-ol

• ChemBase编号: 587612
• 分子式: C17H31N3O4S
• 平均质量: 373.51074
• 单一同位素质量: 373.20352749
• SMILES: c1(n(c(cn1)CN1CC(CCC1)CCCO)CCOC)S(=O)(=O)CC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC)CN1CCCC(C1)CCCO
• InChI: InChI=1S/C17H31N3O4S/c1-3-25(22,23)17-18-12-16(20(17)9-11-24-2)14-19-8-4-6-15(13-19)7-5-10-21/h12,15,21H,3-11,13-14H2,1-2H3
• InChIKey: XLJKUGSSINCWJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}piperidin-3-yl)propan-1-ol
• IUPAC传统名: 3-(1-{[2-(ethanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}piperidin-3-yl)propan-1-ol
• 别名: 3-(1-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-piperidinyl)-1-propanol

理论计算性质

JChem

• Acid pKa: 16.785255
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.048070233
• LogD (pH = 7.4): 0.5760677
• Log P: 0.5942276
• 摩尔折射率: 99.26 cm^3
• 极化性: 39.145847 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.68
• LOG S: -1.27
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 8