4-[4-chloro-2-(1,2-oxazolidine-2-carbonyl)phenoxy]-1-cyclopentylpiperidine

• ChemBase编号: 446816
• 分子式: C20H27ClN2O3
• 平均质量: 378.89298
• 单一同位素质量: 378.17102041
• SMILES: c1(C(=O)N2OCCC2)c(OC2CCN(CC2)C2CCCC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N1CCCO1)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C20H27ClN2O3/c21-15-6-7-19(18(14-15)20(24)23-10-3-13-25-23)26-17-8-11-22(12-9-17)16-4-1-2-5-16/h6-7,14,16-17H,1-5,8-13H2
• InChIKey: LFMAFRBOHUALOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-chloro-2-(1,2-oxazolidine-2-carbonyl)phenoxy]-1-cyclopentylpiperidine
• IUPAC传统名: 4-[4-chloro-2-(1,2-oxazolidine-2-carbonyl)phenoxy]-1-cyclopentylpiperidine
• 别名: 4-[4-chloro-2-(2-isoxazolidinylcarbonyl)phenoxy]-1-cyclopentylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.22513722
• LogD (pH = 7.4): 1.1192788
• Log P: 3.1386573
• 摩尔折射率: 102.3087 cm^3
• 极化性: 39.691856 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.77
• LOG S: -4.02
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4