1-[2-(4-fluorophenyl)piperidin-1-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 617134
• 分子式: C18H22FN3O
• 平均质量: 315.3851832
• 单一同位素质量: 315.17469056
• SMILES: N1(C(=O)CCc2cn(nc2)C)C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C18H22FN3O/c1-21-13-14(12-20-21)5-10-18(23)22-11-3-2-4-17(22)15-6-8-16(19)9-7-15/h6-9,12-13,17H,2-5,10-11H2,1H3
• InChIKey: MRVYIUNLKLQMES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-fluorophenyl)piperidin-1-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[2-(4-fluorophenyl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
• 别名: 2-(4-fluorophenyl)-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9010372
• LogD (pH = 7.4): 2.9011393
• Log P: 2.9011407
• 摩尔折射率: 99.1268 cm^3
• 极化性: 33.359848 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.65
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4