2-(4-{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}piperazin-1-yl)-N,N-dimethylacetamide

• ChemBase编号: 419813
• 分子式: C19H33N5O4S
• 平均质量: 427.56142
• 单一同位素质量: 427.22532556
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1CCN(CC(=O)N(C)C)CC1)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN1CCN(CC1)CC(=O)N(C)C
• InChI: InChI=1S/C19H33N5O4S/c1-21(2)18(25)14-23-8-6-22(7-9-23)13-17-12-20-19(24(17)10-11-28-3)29(26,27)15-16-4-5-16/h12,16H,4-11,13-15H2,1-3H3
• InChIKey: VOFXASMMQMWEBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}piperazin-1-yl)-N,N-dimethylacetamide
• IUPAC传统名: 2-(4-{[2-cyclopropylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}piperazin-1-yl)-N,N-dimethylacetamide
• 别名: 2-(4-{[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1-piperazinyl)-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.8897966
• LogD (pH = 7.4): -0.6875849
• Log P: -0.6842883
• 摩尔折射率: 112.4594 cm^3
• 极化性: 44.23447 Å^3
• 极化表面积: 87.98 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: 8
• 质子供体: 0
• Log P: 0.45
• LOG S: 1.74
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 9