2-methoxy-3-[2-(piperidin-1-ylmethyl)phenoxy]pyrazine

• ChemBase编号: 532858
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(Oc2c(CN3CCCCC3)cccc2)c(nccn1)OC
• Canonical SMILES: COc1nccnc1Oc1ccccc1CN1CCCCC1
• InChI: InChI=1S/C17H21N3O2/c1-21-16-17(19-10-9-18-16)22-15-8-4-3-7-14(15)13-20-11-5-2-6-12-20/h3-4,7-10H,2,5-6,11-13H2,1H3
• InChIKey: BWZGKEHYGQHMGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-3-[2-(piperidin-1-ylmethyl)phenoxy]pyrazine
• IUPAC传统名: 2-methoxy-3-[2-(piperidin-1-ylmethyl)phenoxy]pyrazine
• 别名: 2-methoxy-3-[2-(piperidin-1-ylmethyl)phenoxy]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.25823078
• LogD (pH = 7.4): 2.0319352
• Log P: 2.8611948
• 摩尔折射率: 85.7599 cm^3
• 极化性: 33.23437 Å^3
• 极化表面积: 47.48 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: 5
• 质子供体: 0
• Log P: 2.18
• LOG S: -2.24
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 5