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

• ChemBase编号: 769459
• 分子式: C22H30N2O
• 平均质量: 338.4864
• 单一同位素质量: 338.23581359
• SMILES: N1(CC(=CCC1)CNC(=O)c1c(cc(cc1C)C)C)C1C=CCCC1
• Canonical SMILES: O=C(c1c(C)cc(cc1C)C)NCC1=CCCN(C1)C1CCCC=C1
• InChI: InChI=1S/C22H30N2O/c1-16-12-17(2)21(18(3)13-16)22(25)23-14-19-8-7-11-24(15-19)20-9-5-4-6-10-20/h5,8-9,12-13,20H,4,6-7,10-11,14-15H2,1-3H3,(H,23,25)
• InChIKey: BFPYUYKPNQRRAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.89925
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4924619
• LogD (pH = 7.4): 3.2062905
• Log P: 4.4967713
• 摩尔折射率: 108.0216 cm^3
• 极化性: 40.167973 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.71
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4