6-[2,6-dimethyl-4-(piperidin-1-ylmethyl)phenoxy]-N,N-dimethylpyrazine-2-carboxamide

• ChemBase编号: 513201
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(C(=O)N(C)C)nc(Oc2c(cc(cc2C)CN2CCCCC2)C)cnc1
• Canonical SMILES: CN(C(=O)c1cncc(n1)Oc1c(C)cc(cc1C)CN1CCCCC1)C
• InChI: InChI=1S/C21H28N4O2/c1-15-10-17(14-25-8-6-5-7-9-25)11-16(2)20(15)27-19-13-22-12-18(23-19)21(26)24(3)4/h10-13H,5-9,14H2,1-4H3
• InChIKey: WPRLPUOBLXQGSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.02942296
• LogD (pH = 7.4): 1.5950229
• Log P: 3.1350942
• 摩尔折射率: 107.5654 cm^3
• 极化性: 40.764694 Å^3
• 极化表面积: 58.56 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: 2.42
• LOG S: -3.95
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5