1-(2,6-difluoro-3-methylbenzoyl)-2-[2-(thiophen-2-yl)ethyl]piperidine

• ChemBase编号: 315198
• 分子式: C19H21F2NOS
• 平均质量: 349.4379464
• 单一同位素质量: 349.13119174
• SMILES: C(=O)(c1c(c(ccc1F)C)F)N1C(CCc2sccc2)CCCC1
• Canonical SMILES: Fc1ccc(c(c1C(=O)N1CCCCC1CCc1cccs1)F)C
• InChI: InChI=1S/C19H21F2NOS/c1-13-7-10-16(20)17(18(13)21)19(23)22-11-3-2-5-14(22)8-9-15-6-4-12-24-15/h4,6-7,10,12,14H,2-3,5,8-9,11H2,1H3
• InChIKey: PEHCQQSDAKQKTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-difluoro-3-methylbenzoyl)-2-[2-(thiophen-2-yl)ethyl]piperidine
• IUPAC传统名: 1-(2,6-difluoro-3-methylbenzoyl)-2-[2-(thiophen-2-yl)ethyl]piperidine
• 别名: 1-(2,6-difluoro-3-methylbenzoyl)-2-[2-(2-thienyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.350781
• LogD (pH = 7.4): 5.350781
• Log P: 5.350781
• 摩尔折射率: 93.2285 cm^3
• 极化性: 34.706635 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 3.38
• LOG S: -4.63
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 4