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

• ChemBase编号: 578435
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: C(=O)(N1OCCC1)C1CCN(C2CCN(Cc3c(C)cccc3)CC2)CC1
• Canonical SMILES: O=C(N1CCCO1)C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C22H33N3O2/c1-18-5-2-3-6-20(18)17-23-12-9-21(10-13-23)24-14-7-19(8-15-24)22(26)25-11-4-16-27-25/h2-3,5-6,19,21H,4,7-17H2,1H3
• InChIKey: CSPWDXYPPRUMAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0516613
• LogD (pH = 7.4): -0.46777314
• Log P: 2.207928
• 摩尔折射率: 109.3371 cm^3
• 极化性: 42.48388 Å^3
• 极化表面积: 36.02 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: 2.2
• LOG S: -2.33
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4