[2-(2-methoxy-6-{[4-(oxolane-2-carbonyl)piperazin-1-yl]methyl}phenoxy)ethyl]dimethylamine

• ChemBase编号: 387264
• 分子式: C21H33N3O4
• 平均质量: 391.50442
• 单一同位素质量: 391.24710655
• SMILES: C(=O)(N1CCN(Cc2c(c(OC)ccc2)OCCN(C)C)CC1)C1OCCC1
• Canonical SMILES: COc1cccc(c1OCCN(C)C)CN1CCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C21H33N3O4/c1-22(2)13-15-28-20-17(6-4-7-18(20)26-3)16-23-9-11-24(12-10-23)21(25)19-8-5-14-27-19/h4,6-7,19H,5,8-16H2,1-3H3
• InChIKey: XYAPVFNAZCZFIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(2-methoxy-6-{[4-(oxolane-2-carbonyl)piperazin-1-yl]methyl}phenoxy)ethyl]dimethylamine
• IUPAC传统名: [2-(2-methoxy-6-{[4-(oxolane-2-carbonyl)piperazin-1-yl]methyl}phenoxy)ethyl]dimethylamine
• 别名: 2-(2-methoxy-6-{[4-(tetrahydrofuran-2-ylcarbonyl)piperazin-1-yl]methyl}phenoxy)-N,N-dimethylethanamine

理论计算性质

JChem

• Acid pKa: 19.92949
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.489165
• LogD (pH = 7.4): -0.19256547
• Log P: 1.1355907
• 摩尔折射率: 109.6072 cm^3
• 极化性: 42.803448 Å^3
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.88
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 8