2-methyl-6-({4-[4-(1,2-oxazolidine-2-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 387372
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: C(=O)(N1OCCC1)C1CCN(C2CCN(Cc3nc(ccc3)C)CC2)CC1
• Canonical SMILES: O=C(N1CCCO1)C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C
• InChI: InChI=1S/C21H32N4O2/c1-17-4-2-5-19(22-17)16-23-11-8-20(9-12-23)24-13-6-18(7-14-24)21(26)25-10-3-15-27-25/h2,4-5,18,20H,3,6-16H2,1H3
• InChIKey: NGVWHORLZCTFLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-({4-[4-(1,2-oxazolidine-2-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 2-methyl-6-({4-[4-(1,2-oxazolidine-2-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine
• 别名: 4-(2-isoxazolidinylcarbonyl)-1'-[(6-methyl-2-pyridinyl)methyl]-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.3058248
• LogD (pH = 7.4): -1.5225332
• Log P: 0.6896762
• 摩尔折射率: 106.2083 cm^3
• 极化性: 41.582817 Å^3
• 极化表面积: 48.91 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: 5
• 质子供体: 0
• Log P: 0.75
• LOG S: -1.98
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 4