1-{[1-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)-1H-imidazol-5-yl]methyl}-4-phenylpiperazine

• ChemBase编号: 619071
• 分子式: C22H34N4O3S
• 平均质量: 434.59536
• 单一同位素质量: 434.23516197
• SMILES: c1(S(=O)(=O)CCC(C)C)n(c(cn1)CN1CCN(CC1)c1ccccc1)CCOC
• Canonical SMILES: COCCn1c(CN2CCN(CC2)c2ccccc2)cnc1S(=O)(=O)CCC(C)C
• InChI: InChI=1S/C22H34N4O3S/c1-19(2)9-16-30(27,28)22-23-17-21(26(22)14-15-29-3)18-24-10-12-25(13-11-24)20-7-5-4-6-8-20/h4-8,17,19H,9-16,18H2,1-3H3
• InChIKey: JMRKLIDSJLIPIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)-1H-imidazol-5-yl]methyl}-4-phenylpiperazine
• IUPAC传统名: 1-{[3-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)imidazol-4-yl]methyl}-4-phenylpiperazine
• 别名: 1-({1-(2-methoxyethyl)-2-[(3-methylbutyl)sulfonyl]-1H-imidazol-5-yl}methyl)-4-phenylpiperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8466556
• LogD (pH = 7.4): 2.9177933
• Log P: 2.9187799
• 摩尔折射率: 121.7379 cm^3
• 极化性: 47.383785 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.69
• LOG S: -2.46
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 8