2-[(1-acetylpiperidin-4-yl)oxy]-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-methoxybenzamide

• ChemBase编号: 818214
• 分子式: C22H28N4O4
• 平均质量: 412.48212
• 单一同位素质量: 412.2110554
• SMILES: c1(C(=O)NCc2nc(cc(n2)C)C)c(OC2CCN(C(=O)C)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCc1nc(C)cc(n1)C)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C22H28N4O4/c1-14-11-15(2)25-21(24-14)13-23-22(28)19-12-18(29-4)5-6-20(19)30-17-7-9-26(10-8-17)16(3)27/h5-6,11-12,17H,7-10,13H2,1-4H3,(H,23,28)
• InChIKey: MEEWQTKZWPWBRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-acetylpiperidin-4-yl)oxy]-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-methoxybenzamide
• IUPAC传统名: 2-[(1-acetylpiperidin-4-yl)oxy]-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-methoxybenzamide
• 别名: 2-[(1-acetyl-4-piperidinyl)oxy]-N-[(4,6-dimethyl-2-pyrimidinyl)methyl]-5-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.448034
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.60843104
• LogD (pH = 7.4): 0.6087292
• Log P: 0.60873336
• 摩尔折射率: 112.6524 cm^3
• 极化性: 42.932755 Å^3
• 极化表面积: 93.65 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: 6
• 质子供体: 1
• Log P: 0.19
• LOG S: -4.48
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 5