2-(4-{[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}piperazin-1-yl)ethan-1-ol

• ChemBase编号: 760494
• 分子式: C19H32N4O4S
• 平均质量: 412.54678
• 单一同位素质量: 412.21442652
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1CCN(CC1)CCO)CC1OCCC1
• Canonical SMILES: OCCN1CCN(CC1)Cc1cnc(n1CC1CCCO1)S(=O)(=O)CC1CC1
• InChI: InChI=1S/C19H32N4O4S/c24-10-9-21-5-7-22(8-6-21)13-17-12-20-19(28(25,26)15-16-3-4-16)23(17)14-18-2-1-11-27-18/h12,16,18,24H,1-11,13-15H2
• InChIKey: LAIPOOAMYIEKJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}piperazin-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[2-cyclopropylmethanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}piperazin-1-yl)ethanol
• 别名: 2-(4-{[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-1-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.593098
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.89098597
• LogD (pH = 7.4): -0.06046643
• Log P: -0.027218617
• 摩尔折射率: 108.2627 cm^3
• 极化性: 42.906956 Å^3
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.7
• LOG S: -0.09
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 9