2-(2-methoxyethyl)-1-{[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}piperidine

• ChemBase编号: 513158
• 分子式: C23H35N3O3S
• 平均质量: 433.6073
• 单一同位素质量: 433.239913
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN1C(CCOC)CCCC1)CCc1ccccc1
• Canonical SMILES: COCCC1CCCCN1Cc1cnc(n1CCc1ccccc1)S(=O)(=O)C(C)C
• InChI: InChI=1S/C23H35N3O3S/c1-19(2)30(27,28)23-24-17-22(26(23)15-12-20-9-5-4-6-10-20)18-25-14-8-7-11-21(25)13-16-29-3/h4-6,9-10,17,19,21H,7-8,11-16,18H2,1-3H3
• InChIKey: CXSLHXCHSLKWLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-1-{[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}piperidine
• IUPAC传统名: 2-(2-methoxyethyl)-1-{[3-(2-phenylethyl)-2-(propane-2-sulfonyl)imidazol-4-yl]methyl}piperidine
• 别名: 1-{[2-(isopropylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}-2-(2-methoxyethyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.709557
• LogD (pH = 7.4): 3.4525254
• Log P: 3.4784214
• 摩尔折射率: 121.8967 cm^3
• 极化性: 48.002975 Å^3
• 极化表面积: 64.43 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: 3.91
• LOG S: -2.38
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8