3-cyano-N-{1-[1-(2-ethoxyethyl)-1,2,5,6-tetrahydropyridin-3-yl]ethyl}benzamide

• ChemBase编号: 663556
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: C1(=CCCN(C1)CCOCC)C(NC(=O)c1cc(C#N)ccc1)C
• Canonical SMILES: CCOCCN1CCC=C(C1)C(NC(=O)c1cccc(c1)C#N)C
• InChI: InChI=1S/C19H25N3O2/c1-3-24-11-10-22-9-5-8-18(14-22)15(2)21-19(23)17-7-4-6-16(12-17)13-20/h4,6-8,12,15H,3,5,9-11,14H2,1-2H3,(H,21,23)
• InChIKey: UXPAFKOBKMMDRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyano-N-{1-[1-(2-ethoxyethyl)-1,2,5,6-tetrahydropyridin-3-yl]ethyl}benzamide
• IUPAC传统名: 3-cyano-N-{1-[1-(2-ethoxyethyl)-5,6-dihydro-2H-pyridin-3-yl]ethyl}benzamide
• 别名: 3-cyano-N-{1-[1-(2-ethoxyethyl)-1,2,5,6-tetrahydropyridin-3-yl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.556529
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.869842
• LogD (pH = 7.4): 0.8919386
• Log P: 1.9457544
• 摩尔折射率: 96.8537 cm^3
• 极化性: 36.494373 Å^3
• 极化表面积: 65.36 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: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.65
• 极化表面积: 65.36 Å^2
• 可自由旋转的化学键: 7