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

• ChemBase编号: 713228
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: n1(CC(=O)N2CC(COc3cc(F)ccc3)CCC2)nccc1C
• Canonical SMILES: Fc1cccc(c1)OCC1CCCN(C1)C(=O)Cn1nccc1C
• InChI: InChI=1S/C18H22FN3O2/c1-14-7-8-20-22(14)12-18(23)21-9-3-4-15(11-21)13-24-17-6-2-5-16(19)10-17/h2,5-8,10,15H,3-4,9,11-13H2,1H3
• InChIKey: ASHDXFKAYYACPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-fluorophenoxymethyl)piperidin-1-yl]-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-(3-fluorophenoxymethyl)piperidin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone
• 别名: 3-[(3-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: 34.06759 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: 2.91
• LOG S: -4.1
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5