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

• ChemBase编号: 659505
• 分子式: C21H28N4O4
• 平均质量: 400.47142
• 单一同位素质量: 400.2110554
• SMILES: n1n(cc(c1)CNC(=O)c1cc(c(OC2CCN(C(=O)C)CC2)cc1)OC)CC
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C(=O)C)C(=O)NCc1cnn(c1)CC
• InChI: InChI=1S/C21H28N4O4/c1-4-25-14-16(13-23-25)12-22-21(27)17-5-6-19(20(11-17)28-3)29-18-7-9-24(10-8-18)15(2)26/h5-6,11,13-14,18H,4,7-10,12H2,1-3H3,(H,22,27)
• InChIKey: JDNQMKUJZJAQQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.568156
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.49498552
• LogD (pH = 7.4): 0.49506027
• Log P: 0.49506125
• 摩尔折射率: 120.9464 cm^3
• 极化性: 41.606937 Å^3
• 极化表面积: 85.69 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: 6
• 质子供体: 1
• Log P: 0.01
• LOG S: -4.38
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 5