4-methoxy-N-(2-methoxyethyl)-2-[(1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-4-yl)oxy]benzamide

• ChemBase编号: 557622
• 分子式: C24H36N4O4
• 平均质量: 444.56704
• 单一同位素质量: 444.27365565
• SMILES: c1(c(cc(cc1)OC)OC1CCN(Cc2n[nH]c(c2)CC(C)C)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)Cc1n[nH]c(c1)CC(C)C)OC
• InChI: InChI=1S/C24H36N4O4/c1-17(2)13-18-14-19(27-26-18)16-28-10-7-20(8-11-28)32-23-15-21(31-4)5-6-22(23)24(29)25-9-12-30-3/h5-6,14-15,17,20H,7-13,16H2,1-4H3,(H,25,29)(H,26,27)
• InChIKey: OSSUVUJNYKFHNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-(2-methoxyethyl)-2-[(1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-4-yl)oxy]benzamide
• IUPAC传统名: 4-methoxy-N-(2-methoxyethyl)-2-[(1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-4-yl)oxy]benzamide
• 别名: 2-({1-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-4-piperidinyl}oxy)-4-methoxy-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.968562
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8867467
• LogD (pH = 7.4): 2.162582
• Log P: 2.2758508
• 摩尔折射率: 126.0552 cm^3
• 极化性: 48.116543 Å^3
• 极化表面积: 88.71 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.75
• LOG S: -4.5
• 极化表面积: 88.71 Å^2
• 可自由旋转的化学键: 8