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

• ChemBase编号: 780598
• 分子式: C21H31N3O2S
• 平均质量: 389.55474
• 单一同位素质量: 389.21369825
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN1CC(CCC1)C)CCc1ccccc1
• Canonical SMILES: CC1CCCN(C1)Cc1cnc(n1CCc1ccccc1)S(=O)(=O)C(C)C
• InChI: InChI=1S/C21H31N3O2S/c1-17(2)27(25,26)21-22-14-20(16-23-12-7-8-18(3)15-23)24(21)13-11-19-9-5-4-6-10-19/h4-6,9-10,14,17-18H,7-8,11-13,15-16H2,1-3H3
• InChIKey: PETGXMDIOVFQAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 3.770643
• 摩尔折射率: 110.7892 cm^3
• 极化性: 43.626823 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2037308
• LogD (pH = 7.4): 3.7561724

Provided by Chembridge

• Log P: 4.22
• LOG S: -2.95
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0