1-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-3-(2-methylphenoxymethyl)piperidine

• ChemBase编号: 833738
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(C(=O)N2CC(COc3c(C)cccc3)CCC2)c(nn(c1)C)C
• Canonical SMILES: Cn1cc(c(n1)C)C(=O)N1CCCC(C1)COc1ccccc1C
• InChI: InChI=1S/C19H25N3O2/c1-14-7-4-5-9-18(14)24-13-16-8-6-10-22(11-16)19(23)17-12-21(3)20-15(17)2/h4-5,7,9,12,16H,6,8,10-11,13H2,1-3H3
• InChIKey: HLKMTIZSLHKXRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-3-(2-methylphenoxymethyl)piperidine
• IUPAC传统名: 1-(1,3-dimethylpyrazole-4-carbonyl)-3-(2-methylphenoxymethyl)piperidine
• 别名: 1-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]-3-[(2-methylphenoxy)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.498114
• LogD (pH = 7.4): 2.4982567
• Log P: 2.4982586
• 摩尔折射率: 106.1693 cm^3
• 极化性: 35.85512 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.52
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4