1-[2-(4-chloro-2-methylphenoxy)ethyl]-4-(oxolane-3-carbonyl)piperazine

• ChemBase编号: 419409
• 分子式: C18H25ClN2O3
• 平均质量: 352.8557
• 单一同位素质量: 352.15537035
• SMILES: C(=O)(N1CCN(CC1)CCOc1c(cc(cc1)Cl)C)C1COCC1
• Canonical SMILES: Clc1ccc(c(c1)C)OCCN1CCN(CC1)C(=O)C1COCC1
• InChI: InChI=1S/C18H25ClN2O3/c1-14-12-16(19)2-3-17(14)24-11-9-20-5-7-21(8-6-20)18(22)15-4-10-23-13-15/h2-3,12,15H,4-11,13H2,1H3
• InChIKey: KMDRXALHVHYECK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chloro-2-methylphenoxy)ethyl]-4-(oxolane-3-carbonyl)piperazine
• IUPAC传统名: 1-[2-(4-chloro-2-methylphenoxy)ethyl]-4-(oxolane-3-carbonyl)piperazine
• 别名: 1-[2-(4-chloro-2-methylphenoxy)ethyl]-4-(tetrahydrofuran-3-ylcarbonyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0643408
• LogD (pH = 7.4): 2.0995681
• Log P: 2.1580436
• 摩尔折射率: 94.7033 cm^3
• 极化性: 36.877766 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.78
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5