6-[6-hydroxy-4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 819416
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: N1(C(=O)CCOC)CC(CN(c2ncc(C#N)cc2)CC1)O
• Canonical SMILES: COCCC(=O)N1CCN(CC(C1)O)c1ccc(cn1)C#N
• InChI: InChI=1S/C15H20N4O3/c1-22-7-4-15(21)19-6-5-18(10-13(20)11-19)14-3-2-12(8-16)9-17-14/h2-3,9,13,20H,4-7,10-11H2,1H3
• InChIKey: XOIXYWDKVGCWPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[6-hydroxy-4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 6-[6-hydroxy-4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
• 别名: 6-[6-hydroxy-4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.480656
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.17968534
• LogD (pH = 7.4): -0.17926428
• Log P: -0.17925887
• 摩尔折射率: 81.8014 cm^3
• 极化性: 30.8198 Å^3
• 极化表面积: 89.69 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: 5
• 质子供体: 1
• Log P: -0.58
• LOG S: -2.5
• 极化表面积: 89.69 Å^2
• 可自由旋转的化学键: 4