N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide

• ChemBase编号: 495647
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N(CC1CCN(Cc2ccccc2)CC1)C
• Canonical SMILES: CN(C(=O)Cc1cnc([nH]c1=O)C)CC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-16-22-13-19(21(27)23-16)12-20(26)24(2)14-18-8-10-25(11-9-18)15-17-6-4-3-5-7-17/h3-7,13,18H,8-12,14-15H2,1-2H3,(H,22,23,27)
• InChIKey: TXPWHZPHEODJSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-2-(2-methyl-4-oxo-3H-pyrimidin-5-yl)acetamide
• 别名: N-[(1-benzyl-4-piperidinyl)methyl]-N-methyl-2-(2-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)acetamide

理论计算性质

Provided by Chembridge

• LOG S: -2.85
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 1.13

JChem

• 摩尔折射率: 106.4705 cm^3
• 极化性: 40.92053 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.43069
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.32622
• LogD (pH = 7.4): -0.72738445
• Log P: 0.40620825