1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(2-fluorophenyl)ethan-1-one

• ChemBase编号: 519398
• 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)Cc2c(F)cccc2)CC1)CC1CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1CC1CC1)Cc1ccccc1F
• InChI: InChI=1S/C20H24FN3O/c21-18-4-2-1-3-17(18)13-19(25)23-10-7-16(8-11-23)20-22-9-12-24(20)14-15-5-6-15/h1-4,9,12,15-16H,5-8,10-11,13-14H2
• InChIKey: OMQXCTOSIQTEKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(2-fluorophenyl)ethan-1-one
• IUPAC传统名: 1-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-2-(2-fluorophenyl)ethanone
• 别名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[(2-fluorophenyl)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9923036
• LogD (pH = 7.4): 2.6421382
• Log P: 2.6726558
• 摩尔折射率: 95.228 cm^3
• 极化性: 36.320004 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: 2.53
• LOG S: -3.85
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5