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

• ChemBase编号: 847723
• 分子式: C25H34N2O2
• 平均质量: 394.54966
• 单一同位素质量: 394.26202834
• SMILES: c1(c2c(C)cccc2)cc(CN2CCC(CCC(=O)NCCOC)CC2)ccc1
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C25H34N2O2/c1-20-6-3-4-9-24(20)23-8-5-7-22(18-23)19-27-15-12-21(13-16-27)10-11-25(28)26-14-17-29-2/h3-9,18,21H,10-17,19H2,1-2H3,(H,26,28)
• InChIKey: KGNFFJWLYRCHLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.851632
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.76873726
• LogD (pH = 7.4): 2.061534
• Log P: 4.151328
• 摩尔折射率: 120.0985 cm^3
• 极化性: 47.89889 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 4.3
• LOG S: -4.7
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8