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

• ChemBase编号: 383170
• 分子式: C26H31FN4O
• 平均质量: 434.5489432
• 单一同位素质量: 434.24818985
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CCC(CCC(=O)NCc2ccc(F)cc2)CC1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)Cc1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C26H31FN4O/c1-30-18-23(26(29-30)22-5-3-2-4-6-22)19-31-15-13-20(14-16-31)9-12-25(32)28-17-21-7-10-24(27)11-8-21/h2-8,10-11,18,20H,9,12-17,19H2,1H3,(H,28,32)
• InChIKey: PRPRXEWHDGSFGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-3-{1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-3-{1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperidin-4-yl}propanamide
• 别名: N-(4-fluorobenzyl)-3-{1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.045405
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0748807
• LogD (pH = 7.4): 2.5615814
• Log P: 4.3657675
• 摩尔折射率: 137.3742 cm^3
• 极化性: 49.514652 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.0
• LOG S: -5.83
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8