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

• ChemBase编号: 787573
• 分子式: C19H32N4O3S
• 平均质量: 396.54738
• 单一同位素质量: 396.2195119
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1CCN(CC1)CC)CC1OCCC1
• Canonical SMILES: CCN1CCN(CC1)Cc1cnc(n1CC1CCCO1)S(=O)(=O)CC1CC1
• InChI: InChI=1S/C19H32N4O3S/c1-2-21-7-9-22(10-8-21)13-17-12-20-19(27(24,25)15-16-5-6-16)23(17)14-18-4-3-11-26-18/h12,16,18H,2-11,13-15H2,1H3
• InChIKey: DIKFFBQVRRMEFU-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-ethylpiperazine
• IUPAC传统名: 1-{[2-cyclopropylmethanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}-4-ethylpiperazine
• 别名: 1-{[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-4-ethylpiperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.24552214
• LogD (pH = 7.4): 0.93316805
• Log P: 1.0196913
• 摩尔折射率: 106.719 cm^3
• 极化性: 42.25984 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.8
• LOG S: 0.34
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7