1-{4-[4-chloro-2-(1,2-oxazolidine-2-carbonyl)phenoxy]piperidin-1-yl}ethan-1-one

• ChemBase编号: 465240
• 分子式: C17H21ClN2O4
• 平均质量: 352.81264
• 单一同位素质量: 352.11898484
• SMILES: c1(C(=O)N2OCCC2)c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N1CCCO1)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C17H21ClN2O4/c1-12(21)19-8-5-14(6-9-19)24-16-4-3-13(18)11-15(16)17(22)20-7-2-10-23-20/h3-4,11,14H,2,5-10H2,1H3
• InChIKey: QJZRHCKIPJQGHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-chloro-2-(1,2-oxazolidine-2-carbonyl)phenoxy]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[4-chloro-2-(1,2-oxazolidine-2-carbonyl)phenoxy]piperidin-1-yl}ethanone
• 别名: 1-acetyl-4-[4-chloro-2-(2-isoxazolidinylcarbonyl)phenoxy]piperidine

理论计算性质

Provided by Chembridge

• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.5

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0108497
• LogD (pH = 7.4): 1.0108498
• Log P: 1.0108498
• 摩尔折射率: 90.1667 cm^3
• 极化性: 34.649815 Å^3
• 极化表面积: 59.08 Å^2