N-(2-{1-[(3-ethenylphenyl)methyl]piperidin-3-yl}ethyl)acetamide

• ChemBase编号: 383692
• 分子式: C18H26N2O
• 平均质量: 286.41184
• 单一同位素质量: 286.20451346
• SMILES: N1(Cc2cc(C=C)ccc2)CC(CCNC(=O)C)CCC1
• Canonical SMILES: C=Cc1cccc(c1)CN1CCCC(C1)CCNC(=O)C
• InChI: InChI=1S/C18H26N2O/c1-3-16-6-4-7-18(12-16)14-20-11-5-8-17(13-20)9-10-19-15(2)21/h3-4,6-7,12,17H,1,5,8-11,13-14H2,2H3,(H,19,21)
• InChIKey: SFKSDMLXVFOLPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[(3-ethenylphenyl)methyl]piperidin-3-yl}ethyl)acetamide
• IUPAC传统名: N-(2-{1-[(3-ethenylphenyl)methyl]piperidin-3-yl}ethyl)acetamide
• 别名: N-{2-[1-(3-vinylbenzyl)piperidin-3-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 16.061964
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.74233097
• LogD (pH = 7.4): 0.6793166
• Log P: 2.5865386
• 摩尔折射率: 88.5316 cm^3
• 极化性: 34.29069 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: 2.09
• LOG S: -3.07
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6