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

• ChemBase编号: 388606
• 分子式: C26H29N3O4
• 平均质量: 447.52616
• 单一同位素质量: 447.21580642
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)N2CC(C(=O)c3cc(c(cc3)OC)OC)CCC2)ccc1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)C(=O)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C26H29N3O4/c1-17-13-18(2)29(27-17)22-9-5-7-20(14-22)26(31)28-12-6-8-21(16-28)25(30)19-10-11-23(32-3)24(15-19)33-4/h5,7,9-11,13-15,21H,6,8,12,16H2,1-4H3
• InChIKey: GVZJDBQGNJOMGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.43586
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.354589
• LogD (pH = 7.4): 3.3558862
• Log P: 3.355903
• 摩尔折射率: 128.0041 cm^3
• 极化性: 48.76471 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.92
• LOG S: -5.64
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 4