1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-3-(3-methylphenoxymethyl)piperidine

• ChemBase编号: 744036
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CC(COc2cc(ccc2)C)CCC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCCC(C1)COc1cccc(c1)C)C
• InChI: InChI=1S/C21H29N3O2/c1-4-7-18-13-20(23(3)22-18)21(25)24-11-6-9-17(14-24)15-26-19-10-5-8-16(2)12-19/h5,8,10,12-13,17H,4,6-7,9,11,14-15H2,1-3H3
• InChIKey: CISFQJDLBPKMJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-3-(3-methylphenoxymethyl)piperidine
• IUPAC传统名: 1-(2-methyl-5-propylpyrazole-3-carbonyl)-3-(3-methylphenoxymethyl)piperidine
• 别名: 3-[(3-methylphenoxy)methyl]-1-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5632749
• LogD (pH = 7.4): 3.563363
• Log P: 3.5633643
• 摩尔折射率: 115.2747 cm^3
• 极化性: 39.536983 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.7
• LOG S: -4.1
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6