1-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-4-(2-methoxyphenoxy)piperidine

• ChemBase编号: 776352
• 分子式: C17H20ClN3O3
• 平均质量: 349.812
• 单一同位素质量: 349.1193192
• SMILES: c1(c(cn(n1)C)Cl)C(=O)N1CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)c1nn(cc1Cl)C
• InChI: InChI=1S/C17H20ClN3O3/c1-20-11-13(18)16(19-20)17(22)21-9-7-12(8-10-21)24-15-6-4-3-5-14(15)23-2/h3-6,11-12H,7-10H2,1-2H3
• InChIKey: QEBDZVUQIDAQOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-4-(2-methoxyphenoxy)piperidine
• IUPAC传统名: 1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-(2-methoxyphenoxy)piperidine
• 别名: 1-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-4-(2-methoxyphenoxy)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.183533
• LogD (pH = 7.4): 2.1835332
• Log P: 2.1835332
• 摩尔折射率: 102.7134 cm^3
• 极化性: 34.979706 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.16
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4