1-(4-chloro-1-methyl-1H-pyrazole-5-carbonyl)-3-(4-methylphenoxymethyl)piperidine

• ChemBase编号: 441117
• 分子式: C18H22ClN3O2
• 平均质量: 347.83918
• 单一同位素质量: 347.14005464
• SMILES: c1(C(=O)N2CC(COc3ccc(cc3)C)CCC2)n(ncc1Cl)C
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1c(Cl)cnn1C
• InChI: InChI=1S/C18H22ClN3O2/c1-13-5-7-15(8-6-13)24-12-14-4-3-9-22(11-14)18(23)17-16(19)10-20-21(17)2/h5-8,10,14H,3-4,9,11-12H2,1-2H3
• InChIKey: WZMQRHTYLKHBDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-1-methyl-1H-pyrazole-5-carbonyl)-3-(4-methylphenoxymethyl)piperidine
• IUPAC传统名: 1-(4-chloro-2-methylpyrazole-3-carbonyl)-3-(4-methylphenoxymethyl)piperidine
• 别名: 1-[(4-chloro-1-methyl-1H-pyrazol-5-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): 2.890932
• LogD (pH = 7.4): 2.8909342
• Log P: 2.8909342
• 摩尔折射率: 106.2601 cm^3
• 极化性: 36.02964 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: 2.63
• LOG S: -3.98
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4