2-methoxy-3-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}pyrazine

• ChemBase编号: 611781
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: c1(N2CCC(C(N3CCN(CC3)C)C)CC2)c(nccn1)OC
• Canonical SMILES: COc1nccnc1N1CCC(CC1)C(N1CCN(CC1)C)C
• InChI: InChI=1S/C17H29N5O/c1-14(21-12-10-20(2)11-13-21)15-4-8-22(9-5-15)16-17(23-3)19-7-6-18-16/h6-7,14-15H,4-5,8-13H2,1-3H3
• InChIKey: RJOHMAIIRTZCBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-3-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}pyrazine
• IUPAC传统名: 2-methoxy-3-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}pyrazine
• 别名: 2-methoxy-3-{4-[1-(4-methyl-1-piperazinyl)ethyl]-1-piperidinyl}pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.9452934
• LogD (pH = 7.4): -0.6212175
• Log P: 1.4282901
• 摩尔折射率: 94.001 cm^3
• 极化性: 35.89337 Å^3
• 极化表面积: 44.73 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: 0
• Log P: 1.78
• LOG S: -2.04
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 4