1-[4-(1-acetylpiperidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]-2-(1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 493727
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: N1(C(=O)Cn2nccc2)CC(CN(C2CCN(C(=O)C)CC2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)Cn1cccn1)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C17H27N5O3/c1-14(23)19-7-3-15(4-8-19)20-9-10-21(12-16(24)11-20)17(25)13-22-6-2-5-18-22/h2,5-6,15-16,24H,3-4,7-13H2,1H3
• InChIKey: MHGXPOBQIRBBMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-acetylpiperidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]-2-(1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(1-acetylpiperidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]-2-(pyrazol-1-yl)ethanone
• 别名: 1-(1-acetylpiperidin-4-yl)-4-(1H-pyrazol-1-ylacetyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496664
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.42021
• LogD (pH = 7.4): -2.6635468
• Log P: -2.0100162
• 摩尔折射率: 104.3965 cm^3
• 极化性: 36.07409 Å^3
• 极化表面积: 81.91 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: 5
• 质子供体: 1
• Log P: -0.88
• LOG S: -2.31
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 3