1-cyclohexyl-4-[6-(pyridin-4-yl)pyridine-3-carbonyl]-1,4-diazepane

• ChemBase编号: 549480
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: C(=O)(N1CCN(C2CCCCC2)CCC1)c1cnc(cc1)c1ccncc1
• Canonical SMILES: O=C(c1ccc(nc1)c1ccncc1)N1CCCN(CC1)C1CCCCC1
• InChI: InChI=1S/C22H28N4O/c27-22(19-7-8-21(24-17-19)18-9-11-23-12-10-18)26-14-4-13-25(15-16-26)20-5-2-1-3-6-20/h7-12,17,20H,1-6,13-16H2
• InChIKey: HDTRNGYKLFYZKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-[6-(pyridin-4-yl)pyridine-3-carbonyl]-1,4-diazepane
• IUPAC传统名: 1-cyclohexyl-4-[6-(pyridin-4-yl)pyridine-3-carbonyl]-1,4-diazepane
• 别名: 5-[(4-cyclohexyl-1,4-diazepan-1-yl)carbonyl]-2,4'-bipyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.62382495
• LogD (pH = 7.4): 1.0008584
• Log P: 2.5753188
• 摩尔折射率: 107.3099 cm^3
• 极化性: 42.668365 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.59
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3