3-cyano-N-{[1-(cyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}benzamide

• ChemBase编号: 787637
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: N1(CC=C(CNC(=O)c2cc(C#N)ccc2)CC1)C1C=CCCC1
• Canonical SMILES: N#Cc1cccc(c1)C(=O)NCC1=CCN(CC1)C1CCCC=C1
• InChI: InChI=1S/C20H23N3O/c21-14-17-5-4-6-18(13-17)20(24)22-15-16-9-11-23(12-10-16)19-7-2-1-3-8-19/h2,4-7,9,13,19H,1,3,8,10-12,15H2,(H,22,24)
• InChIKey: GFMDGJDOGOCTCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyano-N-{[1-(cyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}benzamide
• IUPAC传统名: 3-cyano-N-{[1-(cyclohex-2-en-1-yl)-3,6-dihydro-2H-pyridin-4-yl]methyl}benzamide
• 别名: 3-cyano-N-[(1-cyclohex-2-en-1-yl-1,2,3,6-tetrahydropyridin-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.454154
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.29107147
• LogD (pH = 7.4): 1.3748933
• Log P: 2.8126032
• 摩尔折射率: 98.6196 cm^3
• 极化性: 36.682537 Å^3
• 极化表面积: 56.13 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: 3
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.07
• 极化表面积: 56.13 Å^2
• 可自由旋转的化学键: 4