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

• ChemBase编号: 675900
• 分子式: C20H35N3O4S
• 平均质量: 413.5746
• 单一同位素质量: 413.23482762
• SMILES: c1(S(=O)(=O)C2CCCCCC2)n(c(cn1)CN1CC(CO)CCC1)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)C1CCCCCC1)CN1CCCC(C1)CO
• InChI: InChI=1S/C20H35N3O4S/c1-27-12-11-23-18(15-22-10-6-7-17(14-22)16-24)13-21-20(23)28(25,26)19-8-4-2-3-5-9-19/h13,17,19,24H,2-12,14-16H2,1H3
• InChIKey: AYKXDSNNIKSFAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2-(cycloheptanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}piperidin-3-yl)methanol
• IUPAC传统名: (1-{[2-(cycloheptanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}piperidin-3-yl)methanol
• 别名: (1-{[2-(cycloheptylsulfonyl)-1-(2-methoxyethyl)-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): 1.4928217
• LogD (pH = 7.4): 1.7806294
• Log P: 1.7858675
• 摩尔折射率: 110.7428 cm^3
• 极化性: 43.93127 Å^3
• 极化表面积: 84.66 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: 1
• Log P: 1.68
• LOG S: -1.7
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 7