1-{[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}-4-(pyridin-2-yl)piperazine

• ChemBase编号: 490855
• 分子式: C19H27N5O3S
• 平均质量: 405.51438
• 单一同位素质量: 405.18346075
• SMILES: c1(n(c(cn1)CN1CCN(c2ncccc2)CC1)CC1OCCC1)S(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)c1ncc(n1CC1CCCO1)CN1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C19H27N5O3S/c1-28(25,26)19-21-13-16(24(19)15-17-5-4-12-27-17)14-22-8-10-23(11-9-22)18-6-2-3-7-20-18/h2-3,6-7,13,17H,4-5,8-12,14-15H2,1H3
• InChIKey: SEEPMVIFKCDXQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}-4-(pyridin-2-yl)piperazine
• IUPAC传统名: 1-{[2-methanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}-4-(pyridin-2-yl)piperazine
• 别名: 1-{[2-(methylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-4-(2-pyridinyl)piperazine

理论计算性质

JChem

• Acid pKa: 19.310139
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.5903663
• LogD (pH = 7.4): 0.9897484
• Log P: 0.9980222
• 摩尔折射率: 108.7665 cm^3
• 极化性: 42.10456 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.21
• LOG S: -1.27
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5