1-(2-{4-oxo-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl}ethyl)piperidine-4-carboxamide

• ChemBase编号: 667994
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: c12nc([nH]c1CCCNC2=O)CCN1CCC(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1CCN(CC1)CCc1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C15H23N5O2/c16-14(21)10-3-7-20(8-4-10)9-5-12-18-11-2-1-6-17-15(22)13(11)19-12/h10H,1-9H2,(H2,16,21)(H,17,22)(H,18,19)
• InChIKey: CONGXTHQLLJHMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-oxo-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl}ethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(2-{4-oxo-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl}ethyl)piperidine-4-carboxamide
• 别名: 1-[2-(4-oxo-1,4,5,6,7,8-hexahydroimidazo[4,5-c]azepin-2-yl)ethyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.8346615
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.8265622
• LogD (pH = 7.4): -2.0806751
• Log P: -1.0850594
• 摩尔折射率: 83.3312 cm^3
• 极化性: 31.482151 Å^3
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.73
• LOG S: -1.26
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4