1-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 528653
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: n1(CC(=O)N2CC(COc3ccc(F)cc3)CCC2)nccc1C
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)Cn1nccc1C
• InChI: InChI=1S/C18H22FN3O2/c1-14-8-9-20-22(14)12-18(23)21-10-2-3-15(11-21)13-24-17-6-4-16(19)5-7-17/h4-9,15H,2-3,10-13H2,1H3
• InChIKey: PBTBURYKYCNZJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone
• 别名: 3-[(4-fluorophenoxy)methyl]-1-[(5-methyl-1H-pyrazol-1-yl)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0158079
• LogD (pH = 7.4): 2.0161266
• Log P: 2.0161307
• 摩尔折射率: 100.7311 cm^3
• 极化性: 34.06742 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.13
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5