(2E)-N-{[1-(cyclohex-2-en-1-yl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}-3-phenylprop-2-enamide

• ChemBase编号: 754722
• 分子式: C21H26N2O
• 平均质量: 322.44394
• 单一同位素质量: 322.20451346
• SMILES: N1(CC(=CCC1)CNC(=O)/C=C/c1ccccc1)C1C=CCCC1
• Canonical SMILES: O=C(/C=C/c1ccccc1)NCC1=CCCN(C1)C1CCCC=C1
• InChI: InChI=1S/C21H26N2O/c24-21(14-13-18-8-3-1-4-9-18)22-16-19-10-7-15-23(17-19)20-11-5-2-6-12-20/h1,3-5,8-11,13-14,20H,2,6-7,12,15-17H2,(H,22,24)/b14-13+
• InChIKey: WNJVPKHRZUPINU-BUHFOSPRSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-{[1-(cyclohex-2-en-1-yl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}-3-phenylprop-2-enamide
• IUPAC传统名: (2E)-N-{[1-(cyclohex-2-en-1-yl)-5,6-dihydro-2H-pyridin-3-yl]methyl}-3-phenylprop-2-enamide
• 别名: (2E)-N-[(1-cyclohex-2-en-1-yl-1,2,5,6-tetrahydropyridin-3-yl)methyl]-3-phenylacrylamide

理论计算性质

JChem

• Acid pKa: 15.989258
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.43972394
• LogD (pH = 7.4): 2.1464589
• Log P: 3.4617646
• 摩尔折射率: 102.6437 cm^3
• 极化性: 38.623737 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.69
• LOG S: -4.7
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5