1-cyclopentyl-4-[4-methoxy-2-(1,2-oxazolidine-2-carbonyl)phenoxy]piperidine

• ChemBase编号: 482455
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: c1(C(=O)N2OCCC2)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N1CCCO1)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C21H30N2O4/c1-25-18-7-8-20(19(15-18)21(24)23-11-4-14-26-23)27-17-9-12-22(13-10-17)16-5-2-3-6-16/h7-8,15-17H,2-6,9-14H2,1H3
• InChIKey: QJKJHWUNXLFIPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[4-methoxy-2-(1,2-oxazolidine-2-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-cyclopentyl-4-[4-methoxy-2-(1,2-oxazolidine-2-carbonyl)phenoxy]piperidine
• 别名: 1-cyclopentyl-4-[2-(2-isoxazolidinylcarbonyl)-4-methoxyphenoxy]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.993413
• LogD (pH = 7.4): 0.33394694
• Log P: 2.3769414
• 摩尔折射率: 103.9671 cm^3
• 极化性: 40.33624 Å^3
• 极化表面积: 51.24 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: 3.0
• LOG S: -2.95
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 4