4-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]-1,4-oxazepan-6-ol

• ChemBase编号: 634490
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: C(=O)(c1c(nc(nc1)N1CCCCC1)C)N1CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)c1cnc(nc1C)N1CCCCC1
• InChI: InChI=1S/C16H24N4O3/c1-12-14(15(22)20-7-8-23-11-13(21)10-20)9-17-16(18-12)19-5-3-2-4-6-19/h9,13,21H,2-8,10-11H2,1H3
• InChIKey: QDSMXTCAXYVXNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]-1,4-oxazepan-6-ol
• IUPAC传统名: 4-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]-1,4-oxazepan-6-ol
• 别名: 4-[(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)carbonyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.078378
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.2666332
• LogD (pH = 7.4): 0.2674482
• Log P: 0.26745868
• 摩尔折射率: 87.7392 cm^3
• 极化性: 32.60935 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.1
• LOG S: -2.93
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 2