N-[(2-chlorophenyl)methyl]-3-{1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 408003
• 分子式: C26H31ClN4O
• 平均质量: 451.00354
• 单一同位素质量: 450.21863931
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CC(CCC(=O)NCc2c(Cl)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCC1CCCN(C1)Cc1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C26H31ClN4O/c1-30-18-23(26(29-30)21-9-3-2-4-10-21)19-31-15-7-8-20(17-31)13-14-25(32)28-16-22-11-5-6-12-24(22)27/h2-6,9-12,18,20H,7-8,13-17,19H2,1H3,(H,28,32)
• InChIKey: MFSBELJDXGFDBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-3-{1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-3-{1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperidin-3-yl}propanamide
• 别名: N-(2-chlorobenzyl)-3-{1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.003563
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6946472
• LogD (pH = 7.4): 3.2790744
• Log P: 4.905064
• 摩尔折射率: 141.8856 cm^3
• 极化性: 51.74075 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: 4.57
• LOG S: -5.97
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8