3-(4-chloro-2-methylbenzoyl)-1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidine

• ChemBase编号: 856948
• 分子式: C18H22ClN3O
• 平均质量: 331.83978
• 单一同位素质量: 331.14514002
• SMILES: C(=O)(c1c(cc(cc1)Cl)C)C1CN(Cc2[nH]nc(c2)C)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C18H22ClN3O/c1-12-8-15(19)5-6-17(12)18(23)14-4-3-7-22(10-14)11-16-9-13(2)20-21-16/h5-6,8-9,14H,3-4,7,10-11H2,1-2H3,(H,20,21)
• InChIKey: CORSAWBOPTXJNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-2-methylbenzoyl)-1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidine
• IUPAC传统名: 3-(4-chloro-2-methylbenzoyl)-1-[(5-methyl-2H-pyrazol-3-yl)methyl]piperidine
• 别名: (4-chloro-2-methylphenyl){1-[(3-methyl-1H-pyrazol-5-yl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 14.604289
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7413769
• LogD (pH = 7.4): 3.1861105
• Log P: 3.3709211
• 摩尔折射率: 94.6481 cm^3
• 极化性: 35.86129 Å^3
• 极化表面积: 48.99 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: 3.79
• LOG S: -4.14
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4