N-(2,4-dimethoxyphenyl)-3-(4-hydroxy-4-phenylpiperidin-1-yl)propanamide

• ChemBase编号: 730416
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: C1(CCN(CCC(=O)Nc2c(cc(cc2)OC)OC)CC1)(c1ccccc1)O
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CCN1CCC(CC1)(O)c1ccccc1
• InChI: InChI=1S/C22H28N2O4/c1-27-18-8-9-19(20(16-18)28-2)23-21(25)10-13-24-14-11-22(26,12-15-24)17-6-4-3-5-7-17/h3-9,16,26H,10-15H2,1-2H3,(H,23,25)
• InChIKey: PAYKLWTUOARFLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethoxyphenyl)-3-(4-hydroxy-4-phenylpiperidin-1-yl)propanamide
• IUPAC传统名: N-(2,4-dimethoxyphenyl)-3-(4-hydroxy-4-phenylpiperidin-1-yl)propanamide
• 别名: N-(2,4-dimethoxyphenyl)-3-(4-hydroxy-4-phenylpiperidin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.741037
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9683076
• LogD (pH = 7.4): 0.7613835
• Log P: 1.9904263
• 摩尔折射率: 110.2023 cm^3
• 极化性: 42.299294 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.7
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7