N-(2-methoxyethyl)-3-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)propanamide

• ChemBase编号: 624991
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(Cc2c(OCC=C)cccc2)CCC(CCC(=O)NCCOC)CC1
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1ccccc1OCC=C
• InChI: InChI=1S/C21H32N2O3/c1-3-15-26-20-7-5-4-6-19(20)17-23-13-10-18(11-14-23)8-9-21(24)22-12-16-25-2/h3-7,18H,1,8-17H2,2H3,(H,22,24)
• InChIKey: IVJYZIQFLMZNOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-3-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)propanamide
• IUPAC传统名: N-(2-methoxyethyl)-3-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)propanamide
• 别名: 3-{1-[2-(allyloxy)benzyl]-4-piperidinyl}-N-(2-methoxyethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.744026
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4886683
• LogD (pH = 7.4): 1.2043161
• Log P: 2.5642598
• 摩尔折射率: 105.547 cm^3
• 极化性: 41.082314 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.09
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 10