N-{[1-({3-[4-(methoxymethyl)-6-oxo-1,6-dihydropyrimidin-2-yl]phenyl}methyl)piperidin-3-yl]methyl}acetamide

• ChemBase编号: 443445
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1([nH]c(=O)cc(n1)COC)c1cc(CN2CC(CNC(=O)C)CCC2)ccc1
• Canonical SMILES: COCc1cc(=O)[nH]c(n1)c1cccc(c1)CN1CCCC(C1)CNC(=O)C
• InChI: InChI=1S/C21H28N4O3/c1-15(26)22-11-17-6-4-8-25(13-17)12-16-5-3-7-18(9-16)21-23-19(14-28-2)10-20(27)24-21/h3,5,7,9-10,17H,4,6,8,11-14H2,1-2H3,(H,22,26)(H,23,24,27)
• InChIKey: VEGUXOAKNIQYCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 9.17882
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.315078
• LogD (pH = 7.4): -0.5854357
• Log P: 0.25127086
• 摩尔折射率: 110.2217 cm^3
• 极化性: 41.602375 Å^3

Provided by Chembridge

• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2
• Log P: -0.17
• LOG S: -3.17