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

• ChemBase编号: 605477
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: N1(CC=C(CNC(=O)c2cc(OC)ccc2)CC1)C1C=CCCC1
• Canonical SMILES: COc1cccc(c1)C(=O)NCC1=CCN(CC1)C1CCCC=C1
• InChI: InChI=1S/C20H26N2O2/c1-24-19-9-5-6-17(14-19)20(23)21-15-16-10-12-22(13-11-16)18-7-3-2-4-8-18/h3,5-7,9-10,14,18H,2,4,8,11-13,15H2,1H3,(H,21,23)
• InChIKey: MIILZKKBXJDJQP-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-methoxybenzamide
• IUPAC传统名: N-{[1-(cyclohex-2-en-1-yl)-3,6-dihydro-2H-pyridin-4-yl]methyl}-3-methoxybenzamide
• 别名: N-[(1-cyclohex-2-en-1-yl-1,2,3,6-tetrahydropyridin-4-yl)methyl]-3-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.61539
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.30483896
• LogD (pH = 7.4): 1.3611258
• Log P: 2.7988358
• 摩尔折射率: 99.3612 cm^3
• 极化性: 37.36792 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.09
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5