1-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 426770
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: N1(C(=O)CCn2nccc2)CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)CCn1cccn1
• InChI: InChI=1S/C18H22FN3O2/c19-16-4-6-17(7-5-16)24-14-15-3-1-10-21(13-15)18(23)8-12-22-11-2-9-20-22/h2,4-7,9,11,15H,1,3,8,10,12-14H2
• InChIKey: IZESIACXEZRCGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-3-(pyrazol-1-yl)propan-1-one
• 别名: 3-[(4-fluorophenoxy)methyl]-1-[3-(1H-pyrazol-1-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.053447
• LogD (pH = 7.4): 2.0535803
• Log P: 2.053582
• 摩尔折射率: 100.2808 cm^3
• 极化性: 34.14434 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.87
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6