2-(1-{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}piperidin-2-yl)ethan-1-ol

• ChemBase编号: 739749
• 分子式: C18H31N3O4S
• 平均质量: 385.52144
• 单一同位素质量: 385.20352749
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1C(CCO)CCCC1)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN1CCCCC1CCO
• InChI: InChI=1S/C18H31N3O4S/c1-25-11-9-21-17(13-20-8-3-2-4-16(20)7-10-22)12-19-18(21)26(23,24)14-15-5-6-15/h12,15-16,22H,2-11,13-14H2,1H3
• InChIKey: CIMYMZNFJKWCOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}piperidin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{[2-cyclopropylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}piperidin-2-yl)ethanol
• 别名: 2-(1-{[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2-piperidinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.924108
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.22368178
• LogD (pH = 7.4): 0.6217943
• Log P: 0.6301902
• 摩尔折射率: 101.679 cm^3
• 极化性: 40.261665 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: 1.13
• LOG S: -1.45
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 9