3-methoxy-1-{4-[4-(1,2-oxazolidine-2-carbonyl)phenoxy]piperidin-1-yl}propan-1-one

• ChemBase编号: 766861
• 分子式: C19H26N2O5
• 平均质量: 362.42014
• 单一同位素质量: 362.18417194
• SMILES: C(=O)(N1OCCC1)c1ccc(OC2CCN(C(=O)CCOC)CC2)cc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCCO1
• InChI: InChI=1S/C19H26N2O5/c1-24-14-9-18(22)20-11-7-17(8-12-20)26-16-5-3-15(4-6-16)19(23)21-10-2-13-25-21/h3-6,17H,2,7-14H2,1H3
• InChIKey: PCQGPVLEOQRDIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-{4-[4-(1,2-oxazolidine-2-carbonyl)phenoxy]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-methoxy-1-{4-[4-(1,2-oxazolidine-2-carbonyl)phenoxy]piperidin-1-yl}propan-1-one
• 别名: 4-[4-(2-isoxazolidinylcarbonyl)phenoxy]-1-(3-methoxypropanoyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.46969628
• LogD (pH = 7.4): 0.46969637
• Log P: 0.46969637
• 摩尔折射率: 96.5147 cm^3
• 极化性: 37.122787 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.83
• LOG S: -1.73
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 5