3-[(1-acetylpiperidin-4-yl)oxy]-N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-methoxybenzamide

• ChemBase编号: 567463
• 分子式: C23H32N4O4
• 平均质量: 428.52458
• 单一同位素质量: 428.24235552
• SMILES: c1([nH]nc(c1)CNC(=O)c1cc(OC2CCN(C(=O)C)CC2)c(cc1)OC)C(C)(C)C
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(=O)C)C(=O)NCc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C23H32N4O4/c1-15(28)27-10-8-18(9-11-27)31-20-12-16(6-7-19(20)30-5)22(29)24-14-17-13-21(26-25-17)23(2,3)4/h6-7,12-13,18H,8-11,14H2,1-5H3,(H,24,29)(H,25,26)
• InChIKey: ZKZABUMMKIJMFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-acetylpiperidin-4-yl)oxy]-N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-methoxybenzamide
• IUPAC传统名: 3-[(1-acetylpiperidin-4-yl)oxy]-N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-methoxybenzamide
• 别名: 3-[(1-acetyl-4-piperidinyl)oxy]-N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.815871
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5609891
• LogD (pH = 7.4): 1.5611049
• Log P: 1.5611066
• 摩尔折射率: 119.003 cm^3
• 极化性: 45.279026 Å^3
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.06
• LOG S: -4.77
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 6