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

• ChemBase编号: 557333
• 分子式: C21H30N4O3S
• 平均质量: 418.5529
• 单一同位素质量: 418.20386184
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1CCN(CC1)c1ccccc1)CCOC
• Canonical SMILES: COCCn1c(CN2CCN(CC2)c2ccccc2)cnc1S(=O)(=O)CC1CC1
• InChI: InChI=1S/C21H30N4O3S/c1-28-14-13-25-20(15-22-21(25)29(26,27)17-18-7-8-18)16-23-9-11-24(12-10-23)19-5-3-2-4-6-19/h2-6,15,18H,7-14,16-17H2,1H3
• InChIKey: WUUQGBOMBJGQKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-phenylpiperazine
• IUPAC传统名: 1-{[2-cyclopropylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}-4-phenylpiperazine
• 别名: 1-{[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-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): 2.0163276
• LogD (pH = 7.4): 2.0874527
• Log P: 2.088439
• 摩尔折射率: 115.2577 cm^3
• 极化性: 44.820393 Å^3
• 极化表面积: 67.67 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: 6
• 质子供体: 0
• Log P: 1.68
• LOG S: -1.95
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 8