1-(2-fluoro-5-methylbenzenesulfonyl)-4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 666346
• 分子式: C18H24FN3O2S
• 平均质量: 365.4654632
• 单一同位素质量: 365.15732624
• SMILES: S(=O)(=O)(c1c(ccc(c1)C)F)N1CCC(c2n(ccn2)C(C)C)CC1
• Canonical SMILES: Cc1ccc(c(c1)S(=O)(=O)N1CCC(CC1)c1nccn1C(C)C)F
• InChI: InChI=1S/C18H24FN3O2S/c1-13(2)22-11-8-20-18(22)15-6-9-21(10-7-15)25(23,24)17-12-14(3)4-5-16(17)19/h4-5,8,11-13,15H,6-7,9-10H2,1-3H3
• InChIKey: UKCURILVYATOFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluoro-5-methylbenzenesulfonyl)-4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-(2-fluoro-5-methylbenzenesulfonyl)-4-(1-isopropylimidazol-2-yl)piperidine
• 别名: 1-[(2-fluoro-5-methylphenyl)sulfonyl]-4-(1-isopropyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2851882
• LogD (pH = 7.4): 2.925044
• Log P: 2.954108
• 摩尔折射率: 96.5227 cm^3
• 极化性: 37.389404 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: 2.81
• LOG S: -4.26
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3