3-[2-(3,4-difluorophenyl)ethyl]-1-(3-methyl-1H-pyrazole-4-carbonyl)piperidine

• ChemBase编号: 757012
• 分子式: C18H21F2N3O
• 平均质量: 333.3756464
• 单一同位素质量: 333.16526875
• SMILES: c1(C(=O)N2CC(CCc3cc(c(cc3)F)F)CCC2)c(n[nH]c1)C
• Canonical SMILES: Fc1ccc(cc1F)CCC1CCCN(C1)C(=O)c1c[nH]nc1C
• InChI: InChI=1S/C18H21F2N3O/c1-12-15(10-21-22-12)18(24)23-8-2-3-14(11-23)5-4-13-6-7-16(19)17(20)9-13/h6-7,9-10,14H,2-5,8,11H2,1H3,(H,21,22)
• InChIKey: KGGCKRXHHZRUJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.732982
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.230275
• LogD (pH = 7.4): 3.230454
• Log P: 3.2304766
• 摩尔折射率: 89.5521 cm^3
• 极化性: 32.80307 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: 2
• 质子供体: 1
• Log P: 3.49
• LOG S: -5.59
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4