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

• ChemBase编号: 536468
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(C(=O)N2OCCC2)c(OC2CCN(Cc3ccncc3)CC2)ccc(c1)C
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1CCCO1)OC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C22H27N3O3/c1-17-3-4-21(20(15-17)22(26)25-11-2-14-27-25)28-19-7-12-24(13-8-19)16-18-5-9-23-10-6-18/h3-6,9-10,15,19H,2,7-8,11-14,16H2,1H3
• InChIKey: DQTXXMNXRUSSMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[4-methyl-2-(1,2-oxazolidine-2-carbonyl)phenoxy]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 4-({4-[4-methyl-2-(1,2-oxazolidine-2-carbonyl)phenoxy]piperidin-1-yl}methyl)pyridine
• 别名: 4-({4-[2-(2-isoxazolidinylcarbonyl)-4-methylphenoxy]-1-piperidinyl}methyl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.23511495
• LogD (pH = 7.4): 1.5263624
• Log P: 2.2001328
• 摩尔折射率: 108.5876 cm^3
• 极化性: 41.627514 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.07
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5