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

• ChemBase编号: 701592
• 分子式: C20H24FN3O
• 平均质量: 341.4224632
• 单一同位素质量: 341.19034062
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2cc(c(cc2)C)F)CC1)CC1CC1
• Canonical SMILES: O=C(c1ccc(c(c1)F)C)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C20H24FN3O/c1-14-2-5-17(12-18(14)21)20(25)23-9-6-16(7-10-23)19-22-8-11-24(19)13-15-3-4-15/h2,5,8,11-12,15-16H,3-4,6-7,9-10,13H2,1H3
• InChIKey: IWLOWKCEZWPEBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(3-fluoro-4-methylbenzoyl)piperidine
• IUPAC传统名: 4-[1-(cyclopropylmethyl)imidazol-2-yl]-1-(3-fluoro-4-methylbenzoyl)piperidine
• 别名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(3-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): 2.5255597
• LogD (pH = 7.4): 3.1753943
• Log P: 3.2059119
• 摩尔折射率: 96.2178 cm^3
• 极化性: 36.03373 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: 2.19
• LOG S: -3.56
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4