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

• ChemBase编号: 828037
• 分子式: C12H16FN3O2
• 平均质量: 253.2727432
• 单一同位素质量: 253.12265499
• SMILES: N1(c2c(F)cncc2)CC(CN(C(=O)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1ccncc1F)C(=O)C
• InChI: InChI=1S/C12H16FN3O2/c1-9(17)15-4-5-16(8-10(18)7-15)12-2-3-14-6-11(12)13/h2-3,6,10,18H,4-5,7-8H2,1H3
• InChIKey: AZUDUCQVVYQGTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.48318
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2147881
• LogD (pH = 7.4): -0.58246535
• Log P: -0.55000186
• 摩尔折射率: 64.8299 cm^3
• 极化性: 24.314283 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: -0.52
• LOG S: -1.91
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 1