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

• ChemBase编号: 415867
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: c1(c2c(ccc1OC)cccc2)CN1CCC(CCC(=O)NCCOC)CC1
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1c(OC)ccc2c1cccc2
• InChI: InChI=1S/C23H32N2O3/c1-27-16-13-24-23(26)10-7-18-11-14-25(15-12-18)17-21-20-6-4-3-5-19(20)8-9-22(21)28-2/h3-6,8-9,18H,7,10-17H2,1-2H3,(H,24,26)
• InChIKey: OEIGZKGXKQVCQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.859623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5048542
• LogD (pH = 7.4): 0.9197387
• Log P: 2.8224869
• 摩尔折射率: 112.8345 cm^3
• 极化性: 45.16462 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.31
• LOG S: -3.39
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7