N-({1-[2-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)acetyl]piperidin-3-yl}methyl)-4-fluorobenzamide

• ChemBase编号: 360905
• 分子式: C19H22FN5O3
• 平均质量: 387.4080832
• 单一同位素质量: 387.17066781
• SMILES: [nH]1c(nc(cc1=O)CC(=O)N1CC(CNC(=O)c2ccc(cc2)F)CCC1)N
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCC1CCCN(C1)C(=O)Cc1nc(N)[nH]c(=O)c1
• InChI: InChI=1S/C19H22FN5O3/c20-14-5-3-13(4-6-14)18(28)22-10-12-2-1-7-25(11-12)17(27)9-15-8-16(26)24-19(21)23-15/h3-6,8,12H,1-2,7,9-11H2,(H,22,28)(H3,21,23,24,26)
• InChIKey: LPGDGRLJGJCPGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)acetyl]piperidin-3-yl}methyl)-4-fluorobenzamide
• IUPAC传统名: N-({1-[2-(2-amino-6-oxo-1H-pyrimidin-4-yl)acetyl]piperidin-3-yl}methyl)-4-fluorobenzamide
• 别名: N-({1-[(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)acetyl]piperidin-3-yl}methyl)-4-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 9.141198
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.07929121
• LogD (pH = 7.4): -0.06299104
• Log P: -0.055734254
• 摩尔折射率: 102.0503 cm^3
• 极化性: 37.61769 Å^3
• 极化表面积: 116.89 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: 3
• Log P: 1.18
• LOG S: -3.03
• 极化表面积: 121.18 Å^2
• 可自由旋转的化学键: 5