N-methyl-2-{1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-4-yl}acetamide

• ChemBase编号: 691223
• 分子式: C18H26N2O
• 平均质量: 286.41184
• 单一同位素质量: 286.20451346
• SMILES: N1(C/C(=C/c2ccccc2)/C)CCC(CC(=O)NC)CC1
• Canonical SMILES: CNC(=O)CC1CCN(CC1)C/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C18H26N2O/c1-15(12-16-6-4-3-5-7-16)14-20-10-8-17(9-11-20)13-18(21)19-2/h3-7,12,17H,8-11,13-14H2,1-2H3,(H,19,21)/b15-12+
• InChIKey: AELAIFNUGHKKQL-NTCAYCPXSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-4-yl}acetamide
• IUPAC传统名: N-methyl-2-{1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-4-yl}acetamide
• 别名: N-methyl-2-{1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-4-yl}acetamide

理论计算性质

JChem

• Acid pKa: 16.324991
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.5212741
• LogD (pH = 7.4): 1.2055705
• Log P: 2.446365
• 摩尔折射率: 88.8772 cm^3
• 极化性: 34.29497 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: 2.2
• LOG S: -3.17
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5