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

• ChemBase编号: 549147
• 分子式: C21H28FN3O2
• 平均质量: 373.4643232
• 单一同位素质量: 373.21655537
• SMILES: c1(c(n(nc1C)CC)C)CN1CC(C(=O)c2c(ccc(c2)F)OC)CCC1
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)Cc1c(C)nn(c1C)CC)F
• InChI: InChI=1S/C21H28FN3O2/c1-5-25-15(3)19(14(2)23-25)13-24-10-6-7-16(12-24)21(26)18-11-17(22)8-9-20(18)27-4/h8-9,11,16H,5-7,10,12-13H2,1-4H3
• InChIKey: OXHSHPRGCUMYGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(5-fluoro-2-methoxybenzoyl)piperidine
• IUPAC传统名: 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(5-fluoro-2-methoxybenzoyl)piperidine
• 别名: {1-[(1-ethyl-3,5-dimethyl-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: 15.763463
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.88684887
• LogD (pH = 7.4): 2.5702026
• Log P: 2.99853
• 摩尔折射率: 116.7185 cm^3
• 极化性: 39.77671 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: 3.62
• LOG S: -3.76