1-[4-(2,5-dimethoxybenzoyl)benzoyl]-4-(4-ethyl-1H-pyrazol-5-yl)piperidine

• ChemBase编号: 768928
• 分子式: C26H29N3O4
• 平均质量: 447.52616
• 单一同位素质量: 447.21580642
• SMILES: c1(C(=O)c2ccc(C(=O)N3CCC(c4c(cn[nH]4)CC)CC3)cc2)c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1C(=O)c1ccc(cc1)C(=O)N1CCC(CC1)c1[nH]ncc1CC)OC
• InChI: InChI=1S/C26H29N3O4/c1-4-17-16-27-28-24(17)18-11-13-29(14-12-18)26(31)20-7-5-19(6-8-20)25(30)22-15-21(32-2)9-10-23(22)33-3/h5-10,15-16,18H,4,11-14H2,1-3H3,(H,27,28)
• InChIKey: IHTHPAAWNVJGEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,5-dimethoxybenzoyl)benzoyl]-4-(4-ethyl-1H-pyrazol-5-yl)piperidine
• IUPAC传统名: 1-[4-(2,5-dimethoxybenzoyl)benzoyl]-4-(4-ethyl-2H-pyrazol-3-yl)piperidine
• 别名: (2,5-dimethoxyphenyl)(4-{[4-(4-ethyl-1H-pyrazol-5-yl)-1-piperidinyl]carbonyl}phenyl)methanone

理论计算性质

JChem

• Acid pKa: 15.280215
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7905216
• LogD (pH = 7.4): 3.7906578
• Log P: 3.7906594
• 摩尔折射率: 128.5014 cm^3
• 极化性: 48.331253 Å^3
• 极化表面积: 84.52 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: 1
• Log P: 3.24
• LOG S: -5.86
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 4