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

• ChemBase编号: 404483
• 分子式: C21H28N2O
• 平均质量: 324.45982
• 单一同位素质量: 324.22016353
• SMILES: N1(CC=C(CNC(=O)CCc2ccccc2)CC1)C1C=CCCC1
• Canonical SMILES: O=C(CCc1ccccc1)NCC1=CCN(CC1)C1CCCC=C1
• InChI: InChI=1S/C21H28N2O/c24-21(12-11-18-7-3-1-4-8-18)22-17-19-13-15-23(16-14-19)20-9-5-2-6-10-20/h1,3-5,7-9,13,20H,2,6,10-12,14-17H2,(H,22,24)
• InChIKey: ZKBWIHPYMZELFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.04281
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.27756637
• LogD (pH = 7.4): 1.943531
• Log P: 3.381241
• 摩尔折射率: 101.5504 cm^3
• 极化性: 38.783424 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.04
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6