4-[2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]pyridin-3-ol

• ChemBase编号: 624186
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: C(=O)(N1CC(OCCC1)CN1CCCCC1)c1c(O)cncc1
• Canonical SMILES: Oc1cnccc1C(=O)N1CCCOC(C1)CN1CCCCC1
• InChI: InChI=1S/C17H25N3O3/c21-16-11-18-6-5-15(16)17(22)20-9-4-10-23-14(13-20)12-19-7-2-1-3-8-19/h5-6,11,14,21H,1-4,7-10,12-13H2
• InChIKey: BOLPUIDZVBLNNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]pyridin-3-ol
• IUPAC传统名: 4-[2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]pyridin-3-ol
• 别名: 4-{[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]carbonyl}pyridin-3-ol

理论计算性质

JChem

• Acid pKa: 7.3089924
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.307013
• LogD (pH = 7.4): 0.20207079
• Log P: 0.31562603
• 摩尔折射率: 88.525 cm^3
• 极化性: 33.90666 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.37
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3