1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-2-[2-(thiophen-2-yl)ethyl]piperidine

• ChemBase编号: 421702
• 分子式: C16H19F2N3OS
• 平均质量: 339.4033664
• 单一同位素质量: 339.12168968
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1C(CCc2sccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1cccs1)c1ccn(n1)C(F)F
• InChI: InChI=1S/C16H19F2N3OS/c17-16(18)21-10-8-14(19-21)15(22)20-9-2-1-4-12(20)6-7-13-5-3-11-23-13/h3,5,8,10-12,16H,1-2,4,6-7,9H2
• InChIKey: YSYDNFGUMIUQKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-2-[2-(thiophen-2-yl)ethyl]piperidine
• IUPAC传统名: 1-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-[2-(thiophen-2-yl)ethyl]piperidine
• 别名: 1-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-2-[2-(2-thienyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.292424
• LogD (pH = 7.4): 4.292424
• Log P: 4.292424
• 摩尔折射率: 96.2948 cm^3
• 极化性: 31.772173 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 1.88
• LOG S: -3.28
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5