3-[1-(but-2-ynoyl)piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide

• ChemBase编号: 655956
• 分子式: C19H22F2N2O2
• 平均质量: 348.3869864
• 单一同位素质量: 348.16493439
• SMILES: N1(C(=O)C#CC)CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: CC#CC(=O)N1CCCC(C1)CCC(=O)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H22F2N2O2/c1-2-4-19(25)23-10-3-5-14(13-23)7-9-18(24)22-12-15-6-8-16(20)17(21)11-15/h6,8,11,14H,3,5,7,9-10,12-13H2,1H3,(H,22,24)
• InChIKey: SGKGPGDSHVERBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(but-2-ynoyl)piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide
• IUPAC传统名: 3-[1-(but-2-ynoyl)piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide
• 别名: 3-[1-(2-butynoyl)-3-piperidinyl]-N-(3,4-difluorobenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.93574
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8696542
• LogD (pH = 7.4): 2.8696542
• Log P: 2.8696544
• 摩尔折射率: 92.1457 cm^3
• 极化性: 34.249474 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.12
• LOG S: -5.36
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6