N-[(3,4-difluorophenyl)methyl]-3-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 645990
• 分子式: C20H26F2N4O
• 平均质量: 376.4434464
• 单一同位素质量: 376.20746791
• SMILES: c1(cn(nc1)C)CN1CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)Cc1cnn(c1)C
• InChI: InChI=1S/C20H26F2N4O/c1-25-12-17(11-24-25)14-26-8-2-3-15(13-26)5-7-20(27)23-10-16-4-6-18(21)19(22)9-16/h4,6,9,11-12,15H,2-3,5,7-8,10,13-14H2,1H3,(H,23,27)
• InChIKey: LHHXLJGIJYQBHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-3-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-3-{1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl}propanamide
• 别名: N-(3,4-difluorobenzyl)-3-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.162935
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.21504995
• LogD (pH = 7.4): 1.5526015
• Log P: 2.5533476
• 摩尔折射率: 112.7494 cm^3
• 极化性: 38.261185 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -4.32
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7