methyl[2-methyl-2-(piperidin-1-yl)propyl][1-(pyrazin-2-yl)propan-2-yl]amine

• ChemBase编号: 755819
• 分子式: C17H30N4
• 平均质量: 290.4469
• 单一同位素质量: 290.24704698
• SMILES: C(N1CCCCC1)(CN(C(Cc1nccnc1)C)C)(C)C
• Canonical SMILES: CC(N(CC(N1CCCCC1)(C)C)C)Cc1nccnc1
• InChI: InChI=1S/C17H30N4/c1-15(12-16-13-18-8-9-19-16)20(4)14-17(2,3)21-10-6-5-7-11-21/h8-9,13,15H,5-7,10-12,14H2,1-4H3
• InChIKey: XBVHARPJTMILNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-methyl-2-(piperidin-1-yl)propyl][1-(pyrazin-2-yl)propan-2-yl]amine
• IUPAC传统名: methyl[2-methyl-2-(piperidin-1-yl)propyl][1-(pyrazin-2-yl)propan-2-yl]amine
• 别名: N,2-dimethyl-N-(1-methyl-2-pyrazin-2-ylethyl)-2-piperidin-1-ylpropan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.244585
• LogD (pH = 7.4): -0.82605284
• Log P: 1.7805197
• 摩尔折射率: 88.101 cm^3
• 极化性: 34.74209 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.1
• LOG S: -2.1
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6