N-[(1-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methyl]acetamide

• ChemBase编号: 766637
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: c1(c(n[nH]c1)c1cc2c(cc(cc2)OC)cc1)CN1CC(CNC(=O)C)CCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)c1n[nH]cc1CN1CCCC(C1)CNC(=O)C
• InChI: InChI=1S/C23H28N4O2/c1-16(28)24-12-17-4-3-9-27(14-17)15-21-13-25-26-23(21)20-6-5-19-11-22(29-2)8-7-18(19)10-20/h5-8,10-11,13,17H,3-4,9,12,14-15H2,1-2H3,(H,24,28)(H,25,26)
• InChIKey: GJSPLGQEMCOPBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methyl]acetamide
• IUPAC传统名: N-[(1-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methyl]acetamide
• 别名: N-[(1-{[3-(6-methoxy-2-naphthyl)-1H-pyrazol-4-yl]methyl}-3-piperidinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.447126
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.51279217
• LogD (pH = 7.4): 1.137529
• Log P: 2.6158895
• 摩尔折射率: 115.5105 cm^3
• 极化性: 46.73805 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.01
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5