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

• ChemBase编号: 634073
• 分子式: C18H30N4O3S
• 平均质量: 382.5208
• 单一同位素质量: 382.20386184
• SMILES: c1(n(c(cn1)CN1CCN(CC2CC2)CC1)CC1OCCC1)S(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)c1ncc(n1CC1CCCO1)CN1CCN(CC1)CC1CC1
• InChI: InChI=1S/C18H30N4O3S/c1-26(23,24)18-19-11-16(22(18)14-17-3-2-10-25-17)13-21-8-6-20(7-9-21)12-15-4-5-15/h11,15,17H,2-10,12-14H2,1H3
• InChIKey: BETDCRPSQUYVLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-4-{[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}piperazine
• IUPAC传统名: 1-(cyclopropylmethyl)-4-{[2-methanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}piperazine
• 别名: 1-(cyclopropylmethyl)-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): -1.1757158
• LogD (pH = 7.4): 0.30442604
• Log P: 0.5106942
• 摩尔折射率: 102.0534 cm^3
• 极化性: 40.423714 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.15
• LOG S: 0.75
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6