1-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(5-fluoro-2-methylphenyl)ethan-1-one

• ChemBase编号: 358495
• 分子式: C21H26FN3O
• 平均质量: 355.4490432
• 单一同位素质量: 355.20599069
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)Cc2c(ccc(c2)F)C)CCC1
• Canonical SMILES: Fc1ccc(c(c1)CC(=O)N1CCCC(C1)c1nccn1CC1CC1)C
• InChI: InChI=1S/C21H26FN3O/c1-15-4-7-19(22)11-18(15)12-20(26)24-9-2-3-17(14-24)21-23-8-10-25(21)13-16-5-6-16/h4,7-8,10-11,16-17H,2-3,5-6,9,12-14H2,1H3
• InChIKey: CSPWVOWSOJJGAX-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-(5-fluoro-2-methylphenyl)ethan-1-one
• IUPAC传统名: 1-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-2-(5-fluoro-2-methylphenyl)ethanone
• 别名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[(5-fluoro-2-methylphenyl)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6753454
• LogD (pH = 7.4): 3.313201
• Log P: 3.3419847
• 摩尔折射率: 100.1152 cm^3
• 极化性: 38.082184 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: 3.04
• LOG S: -4.39
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5