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

• ChemBase编号: 668642
• 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)C(c2ccccc2)F)CC1)CC1CC1
• Canonical SMILES: O=C(C(c1ccccc1)F)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C20H24FN3O/c21-18(16-4-2-1-3-5-16)20(25)23-11-8-17(9-12-23)19-22-10-13-24(19)14-15-6-7-15/h1-5,10,13,15,17-18H,6-9,11-12,14H2
• InChIKey: ZXLXNYIHDDTQFY-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-fluoro-2-phenylethan-1-one
• IUPAC传统名: 1-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-2-fluoro-2-phenylethanone
• 别名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[fluoro(phenyl)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.025535
• LogD (pH = 7.4): 2.6753697
• Log P: 2.705887
• 摩尔折射率: 94.6577 cm^3
• 极化性: 36.345375 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: 2.9
• LOG S: -4.17
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5