ethyl 1-[(4-acetamidophenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 754668
• 分子式: C25H32N2O4
• 平均质量: 424.53258
• 单一同位素质量: 424.23620751
• SMILES: C1(C(=O)OCC)(Cc2cc(OC)ccc2)CCN(Cc2ccc(NC(=O)C)cc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ccc(cc1)NC(=O)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C25H32N2O4/c1-4-31-24(29)25(17-21-6-5-7-23(16-21)30-3)12-14-27(15-13-25)18-20-8-10-22(11-9-20)26-19(2)28/h5-11,16H,4,12-15,17-18H2,1-3H3,(H,26,28)
• InChIKey: YBBSGYAHDKRDAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(4-acetamidophenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(4-acetamidophenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 1-[4-(acetylamino)benzyl]-4-(3-methoxybenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.355079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0836045
• LogD (pH = 7.4): 2.8576422
• Log P: 3.7048812
• 摩尔折射率: 123.0235 cm^3
• 极化性: 47.292404 Å^3
• 极化表面积: 67.87 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: 5
• 质子供体: 1
• Log P: 3.58
• LOG S: -4.17
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6