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

• ChemBase编号: 463818
• 分子式: C12H16ClN3O2
• 平均质量: 269.72734
• 单一同位素质量: 269.09310445
• SMILES: N1(c2ncccc2Cl)CC(CN(C(=O)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1ncccc1Cl)C(=O)C
• InChI: InChI=1S/C12H16ClN3O2/c1-9(17)15-5-6-16(8-10(18)7-15)12-11(13)3-2-4-14-12/h2-4,10,18H,5-8H2,1H3
• InChIKey: GNSLCMGDRWEHSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-chloropyridin-2-yl)-6-hydroxy-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(3-chloropyridin-2-yl)-6-hydroxy-1,4-diazepan-1-yl]ethanone
• 别名: 1-acetyl-4-(3-chloro-2-pyridinyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.480602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4455349
• LogD (pH = 7.4): 0.50498134
• Log P: 0.5057984
• 摩尔折射率: 69.7318 cm^3
• 极化性: 26.51286 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.4
• LOG S: -1.51
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 1