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

• ChemBase编号: 584595
• 分子式: C19H27ClN2O3
• 平均质量: 366.88228
• 单一同位素质量: 366.17102041
• SMILES: C(=O)(N1CCN(CC1)CCOc1c(cc(cc1)Cl)C)C1CCOCC1
• Canonical SMILES: Clc1ccc(c(c1)C)OCCN1CCN(CC1)C(=O)C1CCOCC1
• InChI: InChI=1S/C19H27ClN2O3/c1-15-14-17(20)2-3-18(15)25-13-10-21-6-8-22(9-7-21)19(23)16-4-11-24-12-5-16/h2-3,14,16H,4-13H2,1H3
• InChIKey: RDMDJHFUTURACB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chloro-2-methylphenoxy)ethyl]-4-(oxane-4-carbonyl)piperazine
• IUPAC传统名: 1-[2-(4-chloro-2-methylphenoxy)ethyl]-4-(oxane-4-carbonyl)piperazine
• 别名: 1-[2-(4-chloro-2-methylphenoxy)ethyl]-4-(tetrahydro-2H-pyran-4-ylcarbonyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3530012
• LogD (pH = 7.4): 2.3882291
• Log P: 2.4467049
• 摩尔折射率: 99.4583 cm^3
• 极化性: 38.71396 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: 2.74
• LOG S: -4.21
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5