(3E)-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)hex-3-enamide

• ChemBase编号: 452389
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: c1(N2CCN(c3c(C)cccc3)CC2)c(CNC(=O)C/C=C/CC)cccn1
• Canonical SMILES: CC/C=C/CC(=O)NCc1cccnc1N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C23H30N4O/c1-3-4-5-12-22(28)25-18-20-10-8-13-24-23(20)27-16-14-26(15-17-27)21-11-7-6-9-19(21)2/h4-11,13H,3,12,14-18H2,1-2H3,(H,25,28)/b5-4+
• InChIKey: LSSKHIHPWXFZGZ-SNAWJCMRSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)hex-3-enamide
• IUPAC传统名: (3E)-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)hex-3-enamide
• 别名: (3E)-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)hex-3-enamide

理论计算性质

JChem

• Acid pKa: 15.457359
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.643906
• LogD (pH = 7.4): 4.303607
• Log P: 4.326671
• 摩尔折射率: 117.6967 cm^3
• 极化性: 43.57082 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: 2
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.79
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7