1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine

• ChemBase编号: 458351
• 分子式: C18H22F3N3O2S
• 平均质量: 401.4463896
• 单一同位素质量: 401.13848262
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1CC(CCc2c(C(F)(F)F)cccc2)CCC1
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)N1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H22F3N3O2S/c1-23-12-17(22-13-23)27(25,26)24-10-4-5-14(11-24)8-9-15-6-2-3-7-16(15)18(19,20)21/h2-3,6-7,12-14H,4-5,8-11H2,1H3
• InChIKey: QHNVIIUVCFRJOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine
• IUPAC传统名: 1-(1-methylimidazol-4-ylsulfonyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine
• 别名: 1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8416815
• LogD (pH = 7.4): 3.8424118
• Log P: 3.842421
• 摩尔折射率: 98.0586 cm^3
• 极化性: 37.00601 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.67
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5