N-{2-[1-(1-carbamoylethyl)-1,2,5,6-tetrahydropyridin-3-yl]ethyl}-3-cyanobenzamide

• ChemBase编号: 759408
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: N1(C(C(=O)N)C)CC(=CCC1)CCNC(=O)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)C(=O)NCCC1=CCCN(C1)C(C(=O)N)C
• InChI: InChI=1S/C18H22N4O2/c1-13(17(20)23)22-9-3-5-14(12-22)7-8-21-18(24)16-6-2-4-15(10-16)11-19/h2,4-6,10,13H,3,7-9,12H2,1H3,(H2,20,23)(H,21,24)
• InChIKey: PSVJGEYGSYJAEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-(1-carbamoylethyl)-1,2,5,6-tetrahydropyridin-3-yl]ethyl}-3-cyanobenzamide
• IUPAC传统名: N-{2-[1-(1-carbamoylethyl)-5,6-dihydro-2H-pyridin-3-yl]ethyl}-3-cyanobenzamide
• 别名: N-{2-[1-(2-amino-1-methyl-2-oxoethyl)-1,2,5,6-tetrahydropyridin-3-yl]ethyl}-3-cyanobenzamide

理论计算性质

JChem

• Acid pKa: 14.434536
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2920327
• LogD (pH = 7.4): 0.36486757
• Log P: 0.7478131
• 摩尔折射率: 93.7985 cm^3
• 极化性: 35.173603 Å^3
• 极化表面积: 99.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.0
• LOG S: -2.7
• 极化表面积: 99.22 Å^2
• 可自由旋转的化学键: 6