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

• ChemBase编号: 511394
• 分子式: C18H30N4O3S
• 平均质量: 382.5208
• 单一同位素质量: 382.20386184
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1CCN(CC1)C)CC1OCCC1
• Canonical SMILES: CN1CCN(CC1)Cc1cnc(n1CC1CCCO1)S(=O)(=O)CC1CC1
• InChI: InChI=1S/C18H30N4O3S/c1-20-6-8-21(9-7-20)12-16-11-19-18(26(23,24)14-15-4-5-15)22(16)13-17-3-2-10-25-17/h11,15,17H,2-10,12-14H2,1H3
• InChIKey: MUYVHBDTYIBOAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.3531452
• LogD (pH = 7.4): 0.6142933
• Log P: 0.6628834
• 摩尔折射率: 101.9704 cm^3
• 极化性: 40.423637 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: 1.27
• LOG S: 0.7
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7