1-[(4-methanesulfonylphenyl)methyl]-2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine

• ChemBase编号: 533966
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: S(=O)(=O)(c1ccc(CN2C(CCc3n(ccn3)C)CCCC2)cc1)C
• Canonical SMILES: Cn1ccnc1CCC1CCCCN1Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C19H27N3O2S/c1-21-14-12-20-19(21)11-8-17-5-3-4-13-22(17)15-16-6-9-18(10-7-16)25(2,23)24/h6-7,9-10,12,14,17H,3-5,8,11,13,15H2,1-2H3
• InChIKey: NLGQMMGYLRFLFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methanesulfonylphenyl)methyl]-2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine
• IUPAC传统名: 1-[(4-methanesulfonylphenyl)methyl]-2-[2-(1-methylimidazol-2-yl)ethyl]piperidine
• 别名: 2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-1-[4-(methylsulfonyl)benzyl]piperidine

理论计算性质

JChem

• Acid pKa: 19.698076
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.11517655
• LogD (pH = 7.4): 1.7625582
• Log P: 2.0936038
• 摩尔折射率: 101.662 cm^3
• 极化性: 39.9218 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.94
• LOG S: -1.63
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6