2-chloro-N-{[1-(cyclohex-2-en-1-yl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}pyridine-4-carboxamide

• ChemBase编号: 463350
• 分子式: C18H22ClN3O
• 平均质量: 331.83978
• 单一同位素质量: 331.14514002
• SMILES: N1(CC(=CCC1)CNC(=O)c1cc(ncc1)Cl)C1C=CCCC1
• Canonical SMILES: Clc1nccc(c1)C(=O)NCC1=CCCN(C1)C1CCCC=C1
• InChI: InChI=1S/C18H22ClN3O/c19-17-11-15(8-9-20-17)18(23)21-12-14-5-4-10-22(13-14)16-6-2-1-3-7-16/h2,5-6,8-9,11,16H,1,3-4,7,10,12-13H2,(H,21,23)
• InChIKey: LHUVWGQDBDHUFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{[1-(cyclohex-2-en-1-yl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}pyridine-4-carboxamide
• IUPAC传统名: 2-chloro-N-{[1-(cyclohex-2-en-1-yl)-5,6-dihydro-2H-pyridin-3-yl]methyl}pyridine-4-carboxamide
• 别名: 2-chloro-N-[(1-cyclohex-2-en-1-yl-1,2,5,6-tetrahydropyridin-3-yl)methyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.813619
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.39943013
• LogD (pH = 7.4): 1.3290777
• Log P: 2.5630565
• 摩尔折射率: 96.6072 cm^3
• 极化性: 35.878147 Å^3
• 极化表面积: 45.23 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: 2.78
• LOG S: -3.99
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4