(1-{[2-(cyclopentanesulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}piperidin-3-yl)methanol

• ChemBase编号: 408604
• 分子式: C19H33N3O4S
• 平均质量: 399.54802
• 单一同位素质量: 399.21917755
• SMILES: c1(S(=O)(=O)C2CCCC2)n(c(cn1)CN1CC(CO)CCC1)CCCOC
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C1CCCC1)CN1CCCC(C1)CO
• InChI: InChI=1S/C19H33N3O4S/c1-26-11-5-10-22-17(14-21-9-4-6-16(13-21)15-23)12-20-19(22)27(24,25)18-7-2-3-8-18/h12,16,18,23H,2-11,13-15H2,1H3
• InChIKey: XSYFOEBXHMULNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2-(cyclopentanesulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}piperidin-3-yl)methanol
• IUPAC传统名: (1-{[2-(cyclopentanesulfonyl)-3-(3-methoxypropyl)imidazol-4-yl]methyl}piperidin-3-yl)methanol
• 别名: (1-{[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}-3-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.431446
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6179249
• LogD (pH = 7.4): 0.95027506
• Log P: 0.9566899
• 摩尔折射率: 106.4062 cm^3
• 极化性: 42.096134 Å^3
• 极化表面积: 84.66 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: 7
• 质子供体: 1
• Log P: 0.86
• LOG S: -1.61
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 8