N-(4-fluoro-2-methylphenyl)-3-{1-[(4-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 596821
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: n1c([nH]cc1C)CN1CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C20H27FN4O/c1-14-10-17(21)6-7-18(14)24-20(26)8-5-16-4-3-9-25(12-16)13-19-22-11-15(2)23-19/h6-7,10-11,16H,3-5,8-9,12-13H2,1-2H3,(H,22,23)(H,24,26)
• InChIKey: GFTCRCFXIQZKOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9168215
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1043369
• LogD (pH = 7.4): 2.6186619
• Log P: 2.8753688
• 摩尔折射率: 102.4899 cm^3
• 极化性: 38.491634 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 2.5
• LOG S: -4.66
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6