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

• ChemBase编号: 857930
• 分子式: C25H27N3O3
• 平均质量: 417.50018
• 单一同位素质量: 417.20524174
• SMILES: N1(C(=O)CCc2cn(nc2)C)CC(C(=O)c2ccc(Oc3ccccc3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(cc1)Oc1ccccc1)CCc1cnn(c1)C
• InChI: InChI=1S/C25H27N3O3/c1-27-17-19(16-26-27)9-14-24(29)28-15-5-6-21(18-28)25(30)20-10-12-23(13-11-20)31-22-7-3-2-4-8-22/h2-4,7-8,10-13,16-17,21H,5-6,9,14-15,18H2,1H3
• InChIKey: WXTDTRWKQBWHTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrazol-4-yl)-1-[3-(4-phenoxybenzoyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(1-methylpyrazol-4-yl)-1-[3-(4-phenoxybenzoyl)piperidin-1-yl]propan-1-one
• 别名: {1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinyl}(4-phenoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.502457
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6072733
• LogD (pH = 7.4): 3.6073754
• Log P: 3.6073766
• 摩尔折射率: 130.7714 cm^3
• 极化性: 45.921154 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.4
• LOG S: -4.99
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7