1-[2-(1-{[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}piperidin-4-yl)ethyl]pyrrolidin-2-one

• ChemBase编号: 759995
• 分子式: C20H34N4O4S
• 平均质量: 426.57336
• 单一同位素质量: 426.23007659
• SMILES: c1(n(c(cn1)CN1CCC(CCN2C(=O)CCC2)CC1)CCOC)S(=O)(=O)CC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC)CN1CCC(CC1)CCN1CCCC1=O
• InChI: InChI=1S/C20H34N4O4S/c1-3-29(26,27)20-21-15-18(24(20)13-14-28-2)16-22-10-6-17(7-11-22)8-12-23-9-4-5-19(23)25/h15,17H,3-14,16H2,1-2H3
• InChIKey: ZAMURAQCPDZUBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.792173
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.22836179
• LogD (pH = 7.4): 0.22406605
• Log P: 0.23434907
• 摩尔折射率: 113.6293 cm^3
• 极化性: 44.53848 Å^3
• 极化表面积: 84.74 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: 0
• Log P: 0.51
• LOG S: 0.03
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 8