1-(1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carbonyl)azepane

• ChemBase编号: 491191
• 分子式: C24H38N4O
• 平均质量: 398.58472
• 单一同位素质量: 398.30456186
• SMILES: C(=O)(N1CCCCCC1)C1CCN(C2CCN(Cc3nc(ccc3)C)CC2)CC1
• Canonical SMILES: O=C(N1CCCCCC1)C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C
• InChI: InChI=1S/C24H38N4O/c1-20-7-6-8-22(25-20)19-26-15-11-23(12-16-26)27-17-9-21(10-18-27)24(29)28-13-4-2-3-5-14-28/h6-8,21,23H,2-5,9-19H2,1H3
• InChIKey: UTYXPXGGDIPVMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carbonyl)azepane
• IUPAC传统名: 1-(1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carbonyl)azepane
• 别名: 4-(1-azepanylcarbonyl)-1'-[(6-methyl-2-pyridinyl)methyl]-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0670285
• LogD (pH = 7.4): -0.37975782
• Log P: 1.9450732
• 摩尔折射率: 118.7047 cm^3
• 极化性: 46.42555 Å^3
• 极化表面积: 39.68 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: 0
• Log P: 1.36
• LOG S: -2.05
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4