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

• ChemBase编号: 521426
• 分子式: C19H22F2N4O
• 平均质量: 360.4009864
• 单一同位素质量: 360.17616778
• SMILES: N1(c2nccnc2)CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)c1cnccn1
• InChI: InChI=1S/C19H22F2N4O/c20-16-5-3-15(10-17(16)21)11-24-19(26)6-4-14-2-1-9-25(13-14)18-12-22-7-8-23-18/h3,5,7-8,10,12,14H,1-2,4,6,9,11,13H2,(H,24,26)
• InChIKey: OLVVYBLZTZGRNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.947587
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4511344
• LogD (pH = 7.4): 2.4512458
• Log P: 2.4512472
• 摩尔折射率: 95.7316 cm^3
• 极化性: 35.699764 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -5.28
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6