2-{[methyl(1-methylpiperidin-4-yl)amino]methyl}-4-(pyrazin-2-yl)phenol

• ChemBase编号: 411137
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(CN(C2CCN(CC2)C)C)cc(c2nccnc2)ccc1O
• Canonical SMILES: CN(C1CCN(CC1)C)Cc1cc(ccc1O)c1nccnc1
• InChI: InChI=1S/C18H24N4O/c1-21-9-5-16(6-10-21)22(2)13-15-11-14(3-4-18(15)23)17-12-19-7-8-20-17/h3-4,7-8,11-12,16,23H,5-6,9-10,13H2,1-2H3
• InChIKey: ANEYCWKPGQWXCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[methyl(1-methylpiperidin-4-yl)amino]methyl}-4-(pyrazin-2-yl)phenol
• IUPAC传统名: 2-{[methyl(1-methylpiperidin-4-yl)amino]methyl}-4-(pyrazin-2-yl)phenol
• 别名: 2-{[methyl(1-methyl-4-piperidinyl)amino]methyl}-4-(2-pyrazinyl)phenol

理论计算性质

JChem

• Acid pKa: 7.6079984
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4758117
• LogD (pH = 7.4): -0.6222742
• Log P: -0.14844044
• 摩尔折射率: 92.4831 cm^3
• 极化性: 37.181347 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.27
• LOG S: -1.31
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4