1-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(4-fluorophenyl)ethan-1-one

• ChemBase编号: 698304
• 分子式: C20H24FN3O
• 平均质量: 341.4224632
• 单一同位素质量: 341.19034062
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)Cc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CC(=O)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C20H24FN3O/c21-18-7-5-15(6-8-18)12-19(25)23-10-1-2-17(14-23)20-22-9-11-24(20)13-16-3-4-16/h5-9,11,16-17H,1-4,10,12-14H2
• InChIKey: AMGBESVIKHWEGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(4-fluorophenyl)ethan-1-one
• IUPAC传统名: 1-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-2-(4-fluorophenyl)ethanone
• 别名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[(4-fluorophenyl)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.161924
• LogD (pH = 7.4): 2.7997797
• Log P: 2.8285632
• 摩尔折射率: 95.074 cm^3
• 极化性: 36.320034 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: 2.58
• LOG S: -3.89
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5