1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-3-(4-phenoxybenzoyl)piperidine

• ChemBase编号: 438848
• 分子式: C24H25N3O3
• 平均质量: 403.4736
• 单一同位素质量: 403.18959168
• SMILES: c1(nn(c(c1)C)C)C(=O)N1CC(C(=O)c2ccc(Oc3ccccc3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)Oc1ccccc1)C1CCCN(C1)C(=O)c1nn(c(c1)C)C
• InChI: InChI=1S/C24H25N3O3/c1-17-15-22(25-26(17)2)24(29)27-14-6-7-19(16-27)23(28)18-10-12-21(13-11-18)30-20-8-4-3-5-9-20/h3-5,8-13,15,19H,6-7,14,16H2,1-2H3
• InChIKey: AYSKDPVGLPOLMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-3-(4-phenoxybenzoyl)piperidine
• IUPAC传统名: 1-(1,5-dimethylpyrazole-3-carbonyl)-3-(4-phenoxybenzoyl)piperidine
• 别名: {1-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-3-piperidinyl}(4-phenoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.497286
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7680504
• LogD (pH = 7.4): 3.7680542
• Log P: 3.7680542
• 摩尔折射率: 126.8967 cm^3
• 极化性: 43.79584 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.95
• LOG S: -5.44
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5