N-(4-fluoro-2-methylphenyl)-3-[1-(6-methylpyridine-3-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 835426
• 分子式: C22H26FN3O2
• 平均质量: 383.4591432
• 单一同位素质量: 383.20090531
• SMILES: N1(C(=O)c2cnc(cc2)C)CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)C(=O)c1ccc(nc1)C
• InChI: InChI=1S/C22H26FN3O2/c1-15-12-19(23)8-9-20(15)25-21(27)10-6-17-4-3-11-26(14-17)22(28)18-7-5-16(2)24-13-18/h5,7-9,12-13,17H,3-4,6,10-11,14H2,1-2H3,(H,25,27)
• InChIKey: UVRDBXYCZLFYNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-2-methylphenyl)-3-[1-(6-methylpyridine-3-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(4-fluoro-2-methylphenyl)-3-[1-(6-methylpyridine-3-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(4-fluoro-2-methylphenyl)-3-{1-[(6-methyl-3-pyridinyl)carbonyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.6285515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0308871
• LogD (pH = 7.4): 3.0592213
• Log P: 3.0595958
• 摩尔折射率: 108.3803 cm^3
• 极化性: 40.258266 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -6.11
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5