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

• ChemBase编号: 393454
• 分子式: C21H31N3O3S
• 平均质量: 405.55414
• 单一同位素质量: 405.20861287
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN1CCC(CC1)OC)CCc1ccccc1
• Canonical SMILES: COC1CCN(CC1)Cc1cnc(n1CCc1ccccc1)S(=O)(=O)C(C)C
• InChI: InChI=1S/C21H31N3O3S/c1-17(2)28(25,26)21-22-15-19(16-23-12-10-20(27-3)11-13-23)24(21)14-9-18-7-5-4-6-8-18/h4-8,15,17,20H,9-14,16H2,1-3H3
• InChIKey: ORNJLFPTUFHQFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1782486
• LogD (pH = 7.4): 2.5100894
• Log P: 2.5164902
• 摩尔折射率: 112.6511 cm^3
• 极化性: 44.321953 Å^3
• 极化表面积: 64.43 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: 6
• 质子供体: 0
• Log P: 2.19
• LOG S: -1.88
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6