3-(1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidin-4-yl)-N-(2-methoxyethyl)propanamide

• ChemBase编号: 725780
• 分子式: C21H34N2O4
• 平均质量: 378.50566
• 单一同位素质量: 378.25185758
• SMILES: c1(c(ccc(c1)CN1CCC(CCC(=O)NCCOC)CC1)OC)COC
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1ccc(c(c1)COC)OC
• InChI: InChI=1S/C21H34N2O4/c1-25-13-10-22-21(24)7-5-17-8-11-23(12-9-17)15-18-4-6-20(27-3)19(14-18)16-26-2/h4,6,14,17H,5,7-13,15-16H2,1-3H3,(H,22,24)
• InChIKey: LWANUPTTWORTJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.8453045
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.328554
• LogD (pH = 7.4): 0.37160033
• Log P: 1.7087868
• 摩尔折射率: 107.9514 cm^3
• 极化性: 42.009655 Å^3
• 极化表面积: 60.03 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: 5
• 质子供体: 1
• Log P: 1.91
• LOG S: -2.83
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 8