1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-(5-fluoro-2-methoxybenzoyl)piperidine

• ChemBase编号: 607085
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: c1(C(=O)C2CN(Cc3cn(nc3)CC)CCC2)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)Cc1cnn(c1)CC)F
• InChI: InChI=1S/C19H24FN3O2/c1-3-23-12-14(10-21-23)11-22-8-4-5-15(13-22)19(24)17-9-16(20)6-7-18(17)25-2/h6-7,9-10,12,15H,3-5,8,11,13H2,1-2H3
• InChIKey: IWOZIRGAAPTNLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-(5-fluoro-2-methoxybenzoyl)piperidine
• IUPAC传统名: 1-[(1-ethylpyrazol-4-yl)methyl]-3-(5-fluoro-2-methoxybenzoyl)piperidine
• 别名: {1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}(5-fluoro-2-methoxyphenyl)methanone

理论计算性质

JChem

• 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
• Acid pKa: 15.763468
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.98984295
• LogD (pH = 7.4): 2.464705
• Log P: 2.6675985
• 摩尔折射率: 106.9773 cm^3
• 极化性: 36.258633 Å^3

Provided by Chembridge

• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 3.18
• LOG S: -2.97