1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-4-(3-methylphenoxy)piperidine

• ChemBase编号: 429839
• 分子式: C17H22ClN3O
• 平均质量: 319.82908
• 单一同位素质量: 319.14514002
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C17H22ClN3O/c1-12-4-3-5-15(10-12)22-14-6-8-21(9-7-14)11-16-17(18)13(2)19-20-16/h3-5,10,14H,6-9,11H2,1-2H3,(H,19,20)
• InChIKey: HASJIAXWUKHWOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-4-(3-methylphenoxy)piperidine
• IUPAC传统名: 1-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]-4-(3-methylphenoxy)piperidine
• 别名: 1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-4-(3-methylphenoxy)piperidine

理论计算性质

JChem

• Acid pKa: 13.743356
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9442617
• LogD (pH = 7.4): 2.981142
• Log P: 3.039875
• 摩尔折射率: 90.5873 cm^3
• 极化性: 34.67876 Å^3
• 极化表面积: 41.15 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: 1
• Log P: 3.91
• LOG S: -3.86
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4