N-[(3,4-difluorophenyl)methyl]-3-(1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-3-yl)propanamide

• ChemBase编号: 729695
• 分子式: C23H32F2N4O
• 平均质量: 418.5231864
• 单一同位素质量: 418.2544181
• SMILES: n1c(cc([nH]1)CC(C)C)CN1CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CCCC(C1)CCC(=O)NCc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C23H32F2N4O/c1-16(2)10-19-12-20(28-27-19)15-29-9-3-4-17(14-29)6-8-23(30)26-13-18-5-7-21(24)22(25)11-18/h5,7,11-12,16-17H,3-4,6,8-10,13-15H2,1-2H3,(H,26,30)(H,27,28)
• InChIKey: CLTCWPUAJLXGKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-3-(1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-3-yl)propanamide
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-3-(1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-3-yl)propanamide
• 别名: N-(3,4-difluorobenzyl)-3-{1-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 13.929438
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9462167
• LogD (pH = 7.4): 3.5947285
• Log P: 3.964815
• 摩尔折射率: 115.8345 cm^3
• 极化性: 43.764442 Å^3

Provided by Chembridge

• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 2
• Log P: 3.98
• LOG S: -5.25