N-(4-fluoro-2-methylphenyl)-3-[1-(pyrimidin-2-ylmethyl)piperidin-3-yl]propanamide

• ChemBase编号: 761623
• 分子式: C20H25FN4O
• 平均质量: 356.4371032
• 单一同位素质量: 356.20123966
• SMILES: N1(Cc2ncccn2)CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)Cc1ncccn1
• InChI: InChI=1S/C20H25FN4O/c1-15-12-17(21)6-7-18(15)24-20(26)8-5-16-4-2-11-25(13-16)14-19-22-9-3-10-23-19/h3,6-7,9-10,12,16H,2,4-5,8,11,13-14H2,1H3,(H,24,26)
• InChIKey: NWDBNTXDPCAXJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-2-methylphenyl)-3-[1-(pyrimidin-2-ylmethyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(4-fluoro-2-methylphenyl)-3-[1-(pyrimidin-2-ylmethyl)piperidin-3-yl]propanamide
• 别名: N-(4-fluoro-2-methylphenyl)-3-[1-(pyrimidin-2-ylmethyl)piperidin-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.6285515
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.319941
• LogD (pH = 7.4): 3.2774885
• Log P: 3.3247392
• 摩尔折射率: 101.7916 cm^3
• 极化性: 38.121937 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: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.39
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6