2-[2,6-dimethyl-4-(piperidin-1-ylmethyl)phenoxy]-3-methoxypyrazine

• ChemBase编号: 464639
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(Oc2c(nccn2)OC)c(cc(cc1C)CN1CCCCC1)C
• Canonical SMILES: COc1nccnc1Oc1c(C)cc(cc1C)CN1CCCCC1
• InChI: InChI=1S/C19H25N3O2/c1-14-11-16(13-22-9-5-4-6-10-22)12-15(2)17(14)24-19-18(23-3)20-7-8-21-19/h7-8,11-12H,4-6,9-10,13H2,1-3H3
• InChIKey: QTPFACDWAOJGAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2,6-dimethyl-4-(piperidin-1-ylmethyl)phenoxy]-3-methoxypyrazine
• IUPAC传统名: 2-[2,6-dimethyl-4-(piperidin-1-ylmethyl)phenoxy]-3-methoxypyrazine
• 别名: 2-[2,6-dimethyl-4-(piperidin-1-ylmethyl)phenoxy]-3-methoxypyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7260573
• LogD (pH = 7.4): 2.3524733
• Log P: 3.8880377
• 摩尔折射率: 95.8423 cm^3
• 极化性: 36.766006 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: 3.1
• LOG S: -3.23
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 5