2,5-dimethyl-3-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}pyrazine

• ChemBase编号: 458737
• 分子式: C17H28N4
• 平均质量: 288.43102
• 单一同位素质量: 288.23139692
• SMILES: c1(N2CCC(C(N3CCCC3)C)CC2)nc(cnc1C)C
• Canonical SMILES: CC(N1CCCC1)C1CCN(CC1)c1nc(C)cnc1C
• InChI: InChI=1S/C17H28N4/c1-13-12-18-14(2)17(19-13)21-10-6-16(7-11-21)15(3)20-8-4-5-9-20/h12,15-16H,4-11H2,1-3H3
• InChIKey: GRJXMPIPDRIYAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-3-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}pyrazine
• IUPAC传统名: 2,5-dimethyl-3-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}pyrazine
• 别名: 2,5-dimethyl-3-{4-[1-(1-pyrrolidinyl)ethyl]-1-piperidinyl}pyrazine

理论计算性质

JChem

• LogD (pH = 7.4): -1.2603004
• Log P: 1.812922
• 摩尔折射率: 87.8982 cm^3
• 极化性: 33.535988 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.679812

Provided by Chembridge

• Log P: 2.94
• LOG S: -2.81
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0