1-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-3-[2-(4-fluorophenyl)ethyl]piperidine

• ChemBase编号: 766408
• 分子式: C18H21ClFN3O
• 平均质量: 349.8302432
• 单一同位素质量: 349.13571821
• SMILES: c1(c(cn(n1)C)Cl)C(=O)N1CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1nn(cc1Cl)C
• InChI: InChI=1S/C18H21ClFN3O/c1-22-12-16(19)17(21-22)18(24)23-10-2-3-14(11-23)5-4-13-6-8-15(20)9-7-13/h6-9,12,14H,2-5,10-11H2,1H3
• InChIKey: XZUVKUFDAFOCRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.0699754
• LogD (pH = 7.4): 4.0699754
• Log P: 4.0699754
• 摩尔折射率: 104.393 cm^3
• 极化性: 35.037045 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.45
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4