2-{3-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidine-1-carbonyl]piperidin-1-yl}acetamide

• ChemBase编号: 572215
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: C(=O)(C1CN(CC(=O)N)CCC1)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)N1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C18H27N5O3/c1-12-20-15(9-17(25)21-12)13-4-7-23(8-5-13)18(26)14-3-2-6-22(10-14)11-16(19)24/h9,13-14H,2-8,10-11H2,1H3,(H2,19,24)(H,20,21,25)
• InChIKey: UKQTUOQEBFSEQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidine-1-carbonyl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{3-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidine-1-carbonyl]piperidin-1-yl}acetamide
• 别名: 2-(3-{[4-(6-hydroxy-2-methyl-4-pyrimidinyl)-1-piperidinyl]carbonyl}-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.001313
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8680333
• LogD (pH = 7.4): -0.22090332
• Log P: 0.14202909
• 摩尔折射率: 97.7092 cm^3
• 极化性: 37.381752 Å^3
• 极化表面积: 112.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.29
• LOG S: -2.04
• 极化表面积: 112.65 Å^2
• 可自由旋转的化学键: 4