4-ethenyl-N-[2-(1-methylpiperidin-3-yl)ethyl]benzamide

• ChemBase编号: 607845
• 分子式: C17H24N2O
• 平均质量: 272.38526
• 单一同位素质量: 272.1888634
• SMILES: C(=O)(c1ccc(C=C)cc1)NCCC1CN(CCC1)C
• Canonical SMILES: C=Cc1ccc(cc1)C(=O)NCCC1CCCN(C1)C
• InChI: InChI=1S/C17H24N2O/c1-3-14-6-8-16(9-7-14)17(20)18-11-10-15-5-4-12-19(2)13-15/h3,6-9,15H,1,4-5,10-13H2,2H3,(H,18,20)
• InChIKey: CLEZHQATEZTUMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethenyl-N-[2-(1-methylpiperidin-3-yl)ethyl]benzamide
• IUPAC传统名: 4-ethenyl-N-[2-(1-methylpiperidin-3-yl)ethyl]benzamide
• 别名: N-[2-(1-methylpiperidin-3-yl)ethyl]-4-vinylbenzamide

理论计算性质

JChem

• Acid pKa: 15.025915
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.6423423
• LogD (pH = 7.4): 0.7149755
• Log P: 2.7162397
• 摩尔折射率: 84.5895 cm^3
• 极化性: 32.223473 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.38
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5