1-{4-[6-hydroxy-4-(1-methyl-1H-imidazole-4-carbonyl)-1,4-diazepan-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 720549
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: c1(C(=O)N2CC(CN(C3CCN(C(=O)C)CC3)CC2)O)ncn(c1)C
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1ncn(c1)C)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C17H27N5O3/c1-13(23)20-5-3-14(4-6-20)21-7-8-22(10-15(24)9-21)17(25)16-11-19(2)12-18-16/h11-12,14-15,24H,3-10H2,1-2H3
• InChIKey: QCMOWDXDTQQGBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[6-hydroxy-4-(1-methyl-1H-imidazole-4-carbonyl)-1,4-diazepan-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[6-hydroxy-4-(1-methylimidazole-4-carbonyl)-1,4-diazepan-1-yl]piperidin-1-yl}ethanone
• 别名: 1-(1-acetylpiperidin-4-yl)-4-[(1-methyl-1H-imidazol-4-yl)carbonyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496051
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.019349
• LogD (pH = 7.4): -2.2926266
• Log P: -1.7672203
• 摩尔折射率: 94.1442 cm^3
• 极化性: 35.802113 Å^3
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.73
• LOG S: -1.58
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 2