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

• ChemBase编号: 597090
• 分子式: C21H26FN3O
• 平均质量: 355.4490432
• 单一同位素质量: 355.20599069
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(C(=O)Cc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)CC(=O)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C21H26FN3O/c22-19-8-2-6-17(12-19)13-20(26)24-10-3-7-18(15-24)21-23-9-11-25(21)14-16-4-1-5-16/h2,6,8-9,11-12,16,18H,1,3-5,7,10,13-15H2
• InChIKey: UWVJCJHJGAOAJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6064925
• LogD (pH = 7.4): 3.2443483
• Log P: 3.2731318
• 摩尔折射率: 99.675 cm^3
• 极化性: 38.15832 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: 3.14
• LOG S: -4.47
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5