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

• ChemBase编号: 728971
• 分子式: C23H34N4O3
• 平均质量: 414.54106
• 单一同位素质量: 414.26309097
• SMILES: n1c(cc([nH]1)CC(C)C)CN1CCC(Oc2cc(C(=O)NCCOC)ccc2)CC1
• Canonical SMILES: COCCNC(=O)c1cccc(c1)OC1CCN(CC1)Cc1n[nH]c(c1)CC(C)C
• InChI: InChI=1S/C23H34N4O3/c1-17(2)13-19-15-20(26-25-19)16-27-10-7-21(8-11-27)30-22-6-4-5-18(14-22)23(28)24-9-12-29-3/h4-6,14-15,17,21H,7-13,16H2,1-3H3,(H,24,28)(H,25,26)
• InChIKey: KZPDLIJBTKRUSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.148075
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.98914546
• LogD (pH = 7.4): 2.3062546
• Log P: 2.433522
• 摩尔折射率: 119.592 cm^3
• 极化性: 45.588512 Å^3
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.79
• LOG S: -4.82
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 8