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

• ChemBase编号: 545534
• 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)C1OCCCC1
• Canonical SMILES: Clc1ccc(c(c1)C)OCCN1CCN(CC1)C(=O)C1CCCCO1
• InChI: InChI=1S/C19H27ClN2O3/c1-15-14-16(20)5-6-17(15)25-13-11-21-7-9-22(10-8-21)19(23)18-4-2-3-12-24-18/h5-6,14,18H,2-4,7-13H2,1H3
• InChIKey: QRVUUKMXZWWGBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9102218
• LogD (pH = 7.4): 2.8667426
• Log P: 2.9139
• 摩尔折射率: 99.0483 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: 2.82
• LOG S: -4.28
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5