1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-3,3-diphenylpiperidine

• ChemBase编号: 651378
• 分子式: C21H23N3O2S
• 平均质量: 381.49122
• 单一同位素质量: 381.15109799
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)N1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H23N3O2S/c1-23-15-20(22-17-23)27(25,26)24-14-8-13-21(16-24,18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-7,9-12,15,17H,8,13-14,16H2,1H3
• InChIKey: ZDNUGVMQBPZJSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-3,3-diphenylpiperidine
• IUPAC传统名: 1-(1-methylimidazol-4-ylsulfonyl)-3,3-diphenylpiperidine
• 别名: 1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-3,3-diphenylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5865006
• LogD (pH = 7.4): 3.5872307
• Log P: 3.58724
• 摩尔折射率: 117.8704 cm^3
• 极化性: 41.852436 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.07
• LOG S: -5.24
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3