1-(1-ethyl-1H-pyrazole-3-carbonyl)-3-(4-methylphenoxymethyl)piperidine

• ChemBase编号: 505771
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(nn(cc1)CC)C(=O)N1CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: CCn1ccc(n1)C(=O)N1CCCC(C1)COc1ccc(cc1)C
• InChI: InChI=1S/C19H25N3O2/c1-3-22-12-10-18(20-22)19(23)21-11-4-5-16(13-21)14-24-17-8-6-15(2)7-9-17/h6-10,12,16H,3-5,11,13-14H2,1-2H3
• InChIKey: HCXDQOLXBFFFLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-1H-pyrazole-3-carbonyl)-3-(4-methylphenoxymethyl)piperidine
• IUPAC传统名: 1-(1-ethylpyrazole-3-carbonyl)-3-(4-methylphenoxymethyl)piperidine
• 别名: 1-[(1-ethyl-1H-pyrazol-3-yl)carbonyl]-3-[(4-methylphenoxy)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1095455
• LogD (pH = 7.4): 3.1095467
• Log P: 3.1095467
• 摩尔折射率: 105.9544 cm^3
• 极化性: 35.93719 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.05
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5