{4-[6-ethyl-2-(piperidin-1-yl)pyrimidin-4-yl]-1,4-oxazepan-6-yl}methanol

• ChemBase编号: 415114
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: n1c(nc(cc1N1CC(COCC1)CO)CC)N1CCCCC1
• Canonical SMILES: OCC1COCCN(C1)c1cc(CC)nc(n1)N1CCCCC1
• InChI: InChI=1S/C17H28N4O2/c1-2-15-10-16(21-8-9-23-13-14(11-21)12-22)19-17(18-15)20-6-4-3-5-7-20/h10,14,22H,2-9,11-13H2,1H3
• InChIKey: LHBUWXQOUGEDDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[6-ethyl-2-(piperidin-1-yl)pyrimidin-4-yl]-1,4-oxazepan-6-yl}methanol
• IUPAC传统名: {4-[6-ethyl-2-(piperidin-1-yl)pyrimidin-4-yl]-1,4-oxazepan-6-yl}methanol
• 别名: [4-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-1,4-oxazepan-6-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.357804
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7152199
• LogD (pH = 7.4): 2.0418167
• Log P: 2.3665223
• 摩尔折射率: 93.1236 cm^3
• 极化性: 34.54167 Å^3
• 极化表面积: 61.72 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: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.5
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4