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

• ChemBase编号: 656737
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C(=O)(N1OCCC1)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)N1CCCO1
• InChI: InChI=1S/C21H25N3O3/c25-21(24-12-3-15-26-24)17-5-7-19(8-6-17)27-20-9-13-23(14-10-20)16-18-4-1-2-11-22-18/h1-2,4-8,11,20H,3,9-10,12-16H2
• InChIKey: YKFRGEXJCVCVRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[4-(1,2-oxazolidine-2-carbonyl)phenoxy]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 2-({4-[4-(1,2-oxazolidine-2-carbonyl)phenoxy]piperidin-1-yl}methyl)pyridine
• 别名: 2-({4-[4-(2-isoxazolidinylcarbonyl)phenoxy]-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): 0.113140814
• LogD (pH = 7.4): 1.5737222
• Log P: 1.7681834
• 摩尔折射率: 103.0242 cm^3
• 极化性: 39.862762 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: 1.99
• LOG S: -2.65
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5