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

• ChemBase编号: 450321
• 分子式: C20H24F2N4O2
• 平均质量: 390.4269664
• 单一同位素质量: 390.18673247
• SMILES: c1(nc(c[nH]1)C)C(=O)N1CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)c1[nH]cc(n1)C
• InChI: InChI=1S/C20H24F2N4O2/c1-13-10-24-19(25-13)20(28)26-8-2-3-14(12-26)5-7-18(27)23-11-15-4-6-16(21)17(22)9-15/h4,6,9-10,14H,2-3,5,7-8,11-12H2,1H3,(H,23,27)(H,24,25)
• InChIKey: USLUYWQXDJMJAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-3-[1-(4-methyl-1H-imidazole-2-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-3-[1-(4-methyl-1H-imidazole-2-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(3,4-difluorobenzyl)-3-{1-[(4-methyl-1H-imidazol-2-yl)carbonyl]piperidin-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 11.24226
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8707206
• LogD (pH = 7.4): 1.8724453
• Log P: 1.8725282
• 摩尔折射率: 101.1986 cm^3
• 极化性: 37.83168 Å^3
• 极化表面积: 78.09 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: 1.21
• LOG S: -3.08
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6