1-[4-(2,5-dimethoxybenzoyl)benzoyl]-3-(4-ethyl-1H-pyrazol-5-yl)piperidine

• ChemBase编号: 855284
• 分子式: C26H29N3O4
• 平均质量: 447.52616
• 单一同位素质量: 447.21580642
• SMILES: N1(C(=O)c2ccc(C(=O)c3c(ccc(c3)OC)OC)cc2)CC(c2c(cn[nH]2)CC)CCC1
• Canonical SMILES: COc1ccc(cc1C(=O)c1ccc(cc1)C(=O)N1CCCC(C1)c1[nH]ncc1CC)OC
• InChI: InChI=1S/C26H29N3O4/c1-4-17-15-27-28-24(17)20-6-5-13-29(16-20)26(31)19-9-7-18(8-10-19)25(30)22-14-21(32-2)11-12-23(22)33-3/h7-12,14-15,20H,4-6,13,16H2,1-3H3,(H,27,28)
• InChIKey: KNXROTNCNOFXMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.256258
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8320794
• LogD (pH = 7.4): 3.8322144
• Log P: 3.832216
• 摩尔折射率: 128.4026 cm^3
• 极化性: 48.331127 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: 3.39
• LOG S: -5.65
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 4