3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(2-fluoro-4-methylbenzoyl)piperidine

• ChemBase编号: 855635
• 分子式: C20H24FN3O
• 平均质量: 341.4224632
• 单一同位素质量: 341.19034062
• SMILES: C(=O)(c1c(cc(cc1)C)F)N1CC(c2n(CC3CC3)ccn2)CCC1
• Canonical SMILES: Cc1ccc(c(c1)F)C(=O)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C20H24FN3O/c1-14-4-7-17(18(21)11-14)20(25)24-9-2-3-16(13-24)19-22-8-10-23(19)12-15-5-6-15/h4,7-8,10-11,15-16H,2-3,5-6,9,12-13H2,1H3
• InChIKey: JWYLCHSKNAWRQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(2-fluoro-4-methylbenzoyl)piperidine
• IUPAC传统名: 3-[1-(cyclopropylmethyl)imidazol-2-yl]-1-(2-fluoro-4-methylbenzoyl)piperidine
• 别名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(2-fluoro-4-methylbenzoyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.695182
• LogD (pH = 7.4): 3.333036
• Log P: 3.3618193
• 摩尔折射率: 96.0638 cm^3
• 极化性: 36.0337 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.61
• LOG S: -3.06
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4