N-[1-(cyclohex-1-en-1-yl)ethyl]-1-(pyrazine-2-carbonyl)piperidin-4-amine

• ChemBase编号: 408196
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: C(=O)(N1CCC(NC(C2=CCCCC2)C)CC1)c1nccnc1
• Canonical SMILES: CC(C1=CCCCC1)NC1CCN(CC1)C(=O)c1cnccn1
• InChI: InChI=1S/C18H26N4O/c1-14(15-5-3-2-4-6-15)21-16-7-11-22(12-8-16)18(23)17-13-19-9-10-20-17/h5,9-10,13-14,16,21H,2-4,6-8,11-12H2,1H3
• InChIKey: DIUBZQQFLXUZKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohex-1-en-1-yl)ethyl]-1-(pyrazine-2-carbonyl)piperidin-4-amine
• IUPAC传统名: N-[1-(cyclohex-1-en-1-yl)ethyl]-1-(pyrazine-2-carbonyl)piperidin-4-amine
• 别名: N-(1-cyclohex-1-en-1-ylethyl)-1-(pyrazin-2-ylcarbonyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.152118
• LogD (pH = 7.4): -1.4779004
• Log P: 1.0687344
• 摩尔折射率: 91.3372 cm^3
• 极化性: 35.14295 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.81
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4