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

• ChemBase编号: 377932
• 分子式: C19H32N4O3S
• 平均质量: 396.54738
• 单一同位素质量: 396.2195119
• SMILES: c1(n(c(cn1)CN1CCN(CC1)C1CCCC1)CC1OCCC1)S(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)c1ncc(n1CC1CCCO1)CN1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C19H32N4O3S/c1-27(24,25)19-20-13-17(23(19)15-18-7-4-12-26-18)14-21-8-10-22(11-9-21)16-5-2-3-6-16/h13,16,18H,2-12,14-15H2,1H3
• InChIKey: RDZGWOWYVJODEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.310139
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.86946887
• LogD (pH = 7.4): 0.751876
• Log P: 1.0848187
• 摩尔折射率: 106.5246 cm^3
• 极化性: 42.259914 Å^3
• 极化表面积: 67.67 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: 1.56
• LOG S: 0.13
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5