2-(1,2-oxazolidin-2-yl)-5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridine

• ChemBase编号: 860994
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(=O)(N1CCC(CC1)CCc1ccccc1)c1cnc(N2OCCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCCO1)N1CCC(CC1)CCc1ccccc1
• InChI: InChI=1S/C22H27N3O2/c26-22(20-9-10-21(23-17-20)25-13-4-16-27-25)24-14-11-19(12-15-24)8-7-18-5-2-1-3-6-18/h1-3,5-6,9-10,17,19H,4,7-8,11-16H2
• InChIKey: LKVNDYMOXOATBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,2-oxazolidin-2-yl)-5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridine
• IUPAC传统名: 2-(1,2-oxazolidin-2-yl)-5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridine
• 别名: 2-(2-isoxazolidinyl)-5-{[4-(2-phenylethyl)-1-piperidinyl]carbonyl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8054266
• LogD (pH = 7.4): 3.8065834
• Log P: 3.8065982
• 摩尔折射率: 117.2452 cm^3
• 极化性: 40.562687 Å^3
• 极化表面积: 45.67 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: 3
• 质子供体: 0
• Log P: 3.18
• LOG S: -5.11
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5