1-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-3-(3-methoxypropyl)piperidine

• ChemBase编号: 540355
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: n1(nc(cc1C)C)Cc1cc(C(=O)N2CC(CCC2)CCCOC)ccc1
• Canonical SMILES: COCCCC1CCCN(C1)C(=O)c1cccc(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C22H31N3O2/c1-17-13-18(2)25(23-17)16-20-7-4-10-21(14-20)22(26)24-11-5-8-19(15-24)9-6-12-27-3/h4,7,10,13-14,19H,5-6,8-9,11-12,15-16H2,1-3H3
• InChIKey: ADIBEWBTJPIJDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-3-(3-methoxypropyl)piperidine
• IUPAC传统名: 1-{3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}-3-(3-methoxypropyl)piperidine
• 别名: 1-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-3-(3-methoxypropyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0626588
• LogD (pH = 7.4): 3.065392
• Log P: 3.065427
• 摩尔折射率: 120.6825 cm^3
• 极化性: 41.380363 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.7
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7