1-[(3-fluorophenyl)methyl]-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 384663
• 分子式: C20H23FN4O3
• 平均质量: 386.4200232
• 单一同位素质量: 386.17541884
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCc1[nH]c(=O)cc(n1)C)Cc1cc(F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)F)NCCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C20H23FN4O3/c1-13-9-18(26)24-17(23-13)7-8-22-20(28)15-5-6-19(27)25(12-15)11-14-3-2-4-16(21)10-14/h2-4,9-10,15H,5-8,11-12H2,1H3,(H,22,28)(H,23,24,26)
• InChIKey: XAZLUJFCXPAKMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(3-fluorobenzyl)-N-[2-(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.247034
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.38243237
• LogD (pH = 7.4): 0.37709677
• Log P: 0.38252643
• 摩尔折射率: 102.6985 cm^3
• 极化性: 38.4931 Å^3
• 极化表面积: 90.87 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: 4
• 质子供体: 2
• Log P: 0.23
• LOG S: -3.52
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 6