N-(1-{1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N,2-dimethylpropanamide

• ChemBase编号: 405058
• 分子式: C26H36N2O3
• 平均质量: 424.57564
• 单一同位素质量: 424.27259302
• SMILES: N(C(=O)C(C)C)(C(C1CCN(Cc2c(ccc(c2)OC)O)CC1)Cc1ccccc1)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(CC1)C(N(C(=O)C(C)C)C)Cc1ccccc1)O
• InChI: InChI=1S/C26H36N2O3/c1-19(2)26(30)27(3)24(16-20-8-6-5-7-9-20)21-12-14-28(15-13-21)18-22-17-23(31-4)10-11-25(22)29/h5-11,17,19,21,24,29H,12-16,18H2,1-4H3
• InChIKey: CYOSHUDXGPHTFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N,2-dimethylpropanamide
• IUPAC传统名: N-(1-{1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N,2-dimethylpropanamide
• 别名: N-{1-[1-(2-hydroxy-5-methoxybenzyl)-4-piperidinyl]-2-phenylethyl}-N,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 8.547392
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3006537
• LogD (pH = 7.4): 2.89163
• Log P: 3.8582644
• 摩尔折射率: 125.8243 cm^3
• 极化性: 48.996544 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.76
• LOG S: -3.5
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6