2-[4-(furan-3-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]-1-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 611780
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: C(=O)(N1CCCCC1)CN1CC(CN(Cc2cocc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)Cc1cocc1)CC(=O)N1CCCCC1
• InChI: InChI=1S/C17H27N3O3/c21-16-11-18(10-15-4-9-23-14-15)7-8-19(12-16)13-17(22)20-5-2-1-3-6-20/h4,9,14,16,21H,1-3,5-8,10-13H2
• InChIKey: MLRRCXYUERLTEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(furan-3-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[4-(furan-3-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]-1-(piperidin-1-yl)ethanone
• 别名: 1-(3-furylmethyl)-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.514751
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9760655
• LogD (pH = 7.4): -0.2567615
• Log P: 0.2404317
• 摩尔折射率: 88.9689 cm^3
• 极化性: 34.56535 Å^3

Provided by Chembridge

• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.42