1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-3-(4-methylphenoxymethyl)piperidine

• ChemBase编号: 638576
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(C(=O)N2CC(COc3ccc(cc3)C)CCC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCCC(C1)COc1ccc(cc1)C)C
• InChI: InChI=1S/C21H29N3O2/c1-4-11-24-14-20(17(3)22-24)21(25)23-12-5-6-18(13-23)15-26-19-9-7-16(2)8-10-19/h7-10,14,18H,4-6,11-13,15H2,1-3H3
• InChIKey: GKBMAIIFIKWWBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.377455
• LogD (pH = 7.4): 3.3775873
• Log P: 3.377589
• 摩尔折射率: 115.4419 cm^3
• 极化性: 39.535076 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: 3.32
• LOG S: -4.63
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6