{1-[1-(3,6-dimethylpyrazin-2-yl)piperidin-4-yl]ethyl}dimethylamine

• ChemBase编号: 793724
• 分子式: C15H26N4
• 平均质量: 262.39374
• 单一同位素质量: 262.21574685
• SMILES: c1(N2CCC(C(N(C)C)C)CC2)nc(cnc1C)C
• Canonical SMILES: CN(C(C1CCN(CC1)c1nc(C)cnc1C)C)C
• InChI: InChI=1S/C15H26N4/c1-11-10-16-12(2)15(17-11)19-8-6-14(7-9-19)13(3)18(4)5/h10,13-14H,6-9H2,1-5H3
• InChIKey: VYERVHGRNKBLGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(3,6-dimethylpyrazin-2-yl)piperidin-4-yl]ethyl}dimethylamine
• IUPAC传统名: {1-[1-(3,6-dimethylpyrazin-2-yl)piperidin-4-yl]ethyl}dimethylamine
• 别名: 1-[1-(3,6-dimethyl-2-pyrazinyl)-4-piperidinyl]-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0722435
• LogD (pH = 7.4): -1.3748446
• Log P: 1.4071246
• 摩尔折射率: 80.3572 cm^3
• 极化性: 30.580969 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.24
• LOG S: -2.02
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3