N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 852684
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(C(=O)N(CC2CCN(Cc3ccccc3)CC2)C)c(=O)[nH]cnc1
• Canonical SMILES: CN(C(=O)c1cnc[nH]c1=O)CC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C19H24N4O2/c1-22(19(25)17-11-20-14-21-18(17)24)12-16-7-9-23(10-8-16)13-15-5-3-2-4-6-15/h2-6,11,14,16H,7-10,12-13H2,1H3,(H,20,21,24)
• InChIKey: FSZJYJBLIRLIGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: N-[(1-benzyl-4-piperidinyl)methyl]-N-methyl-6-oxo-1,6-dihydro-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.38049
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.306359
• LogD (pH = 7.4): -0.70764863
• Log P: 0.40056112
• 摩尔折射率: 97.4308 cm^3
• 极化性: 37.238113 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.17
• LOG S: -2.85
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5