3-(1-butyl-1H-imidazol-2-yl)-1-(2-chloro-6-fluoro-3-methylbenzoyl)piperidine

• ChemBase编号: 453338
• 分子式: C20H25ClFN3O
• 平均质量: 377.8834032
• 单一同位素质量: 377.16701834
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CCCC)CCC2)c(c(ccc1F)C)Cl
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)c1c(F)ccc(c1Cl)C
• InChI: InChI=1S/C20H25ClFN3O/c1-3-4-10-24-12-9-23-19(24)15-6-5-11-25(13-15)20(26)17-16(22)8-7-14(2)18(17)21/h7-9,12,15H,3-6,10-11,13H2,1-2H3
• InChIKey: NLKWFIDCGBCCMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-butyl-1H-imidazol-2-yl)-1-(2-chloro-6-fluoro-3-methylbenzoyl)piperidine
• IUPAC传统名: 3-(1-butylimidazol-2-yl)-1-(2-chloro-6-fluoro-3-methylbenzoyl)piperidine
• 别名: 3-(1-butyl-1H-imidazol-2-yl)-1-(2-chloro-6-fluoro-3-methylbenzoyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8414538
• LogD (pH = 7.4): 4.480268
• Log P: 4.509186
• 摩尔折射率: 102.8002 cm^3
• 极化性: 38.674187 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.49
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5