1-(4-chloro-1H-pyrazole-3-carbonyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine

• ChemBase编号: 332397
• 分子式: C18H19ClF3N3O
• 平均质量: 385.8111696
• 单一同位素质量: 385.11687458
• SMILES: c1(C(=O)N2CC(CCc3c(C(F)(F)F)cccc3)CCC2)c(c[nH]n1)Cl
• Canonical SMILES: Clc1c[nH]nc1C(=O)N1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H19ClF3N3O/c19-15-10-23-24-16(15)17(26)25-9-3-4-12(11-25)7-8-13-5-1-2-6-14(13)18(20,21)22/h1-2,5-6,10,12H,3-4,7-9,11H2,(H,23,24)
• InChIKey: JGJUXVHSWHTAMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-1H-pyrazole-3-carbonyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine
• IUPAC传统名: 1-(4-chloro-1H-pyrazole-3-carbonyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine
• 别名: 1-[(4-chloro-1H-pyrazol-3-yl)carbonyl]-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine

理论计算性质

JChem

• Acid pKa: 10.118662
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.681435
• LogD (pH = 7.4): 4.680623
• Log P: 4.681446
• 摩尔折射率: 94.9343 cm^3
• 极化性: 34.734955 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.83
• LOG S: -5.28
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5