2-[4-(pentan-3-yl)piperazin-1-yl]-N-(prop-2-en-1-yl)pyridine-3-carboxamide

• ChemBase编号: 592052
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: c1(c(C(=O)NCC=C)cccn1)N1CCN(CC1)C(CC)CC
• Canonical SMILES: C=CCNC(=O)c1cccnc1N1CCN(CC1)C(CC)CC
• InChI: InChI=1S/C18H28N4O/c1-4-9-20-18(23)16-8-7-10-19-17(16)22-13-11-21(12-14-22)15(5-2)6-3/h4,7-8,10,15H,1,5-6,9,11-14H2,2-3H3,(H,20,23)
• InChIKey: FGKIOPDEJNTDCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(pentan-3-yl)piperazin-1-yl]-N-(prop-2-en-1-yl)pyridine-3-carboxamide
• IUPAC传统名: 2-[4-(pentan-3-yl)piperazin-1-yl]-N-(prop-2-en-1-yl)pyridine-3-carboxamide
• 别名: N-allyl-2-[4-(1-ethylpropyl)piperazin-1-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.2126875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.08379219
• LogD (pH = 7.4): 1.8512359
• Log P: 2.9291883
• 摩尔折射率: 96.0465 cm^3
• 极化性: 36.059105 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.83
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7