1-[6-hydroxy-4-(pyridin-4-yl)-1,4-diazepan-1-yl]-2-(thiophen-2-yl)ethan-1-one

• ChemBase编号: 452755
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: N1(C(=O)Cc2sccc2)CC(CN(c2ccncc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1ccncc1)C(=O)Cc1cccs1
• InChI: InChI=1S/C16H19N3O2S/c20-14-11-18(13-3-5-17-6-4-13)7-8-19(12-14)16(21)10-15-2-1-9-22-15/h1-6,9,14,20H,7-8,10-12H2
• InChIKey: KWMLLJSMMFOQAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-hydroxy-4-(pyridin-4-yl)-1,4-diazepan-1-yl]-2-(thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-[6-hydroxy-4-(pyridin-4-yl)-1,4-diazepan-1-yl]-2-(thiophen-2-yl)ethanone
• 别名: 1-pyridin-4-yl-4-(2-thienylacetyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.483284
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.07165254
• LogD (pH = 7.4): 0.22325258
• Log P: 1.0545174
• 摩尔折射率: 86.2253 cm^3
• 极化性: 32.82329 Å^3
• 极化表面积: 56.67 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: 3
• 质子供体: 1
• Log P: 0.51
• LOG S: -1.95
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3