ethyl 1-(2,4-dimethylbenzoyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 459953
• 分子式: C25H31NO4
• 平均质量: 409.51794
• 单一同位素质量: 409.22530848
• SMILES: C(=O)(N1CCC(C(=O)OCC)(Cc2ccc(cc2)OC)CC1)c1c(cc(cc1)C)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1ccc(cc1C)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C25H31NO4/c1-5-30-24(28)25(17-20-7-9-21(29-4)10-8-20)12-14-26(15-13-25)23(27)22-11-6-18(2)16-19(22)3/h6-11,16H,5,12-15,17H2,1-4H3
• InChIKey: BFHIKWBSDBKXSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2,4-dimethylbenzoyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(2,4-dimethylbenzoyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 1-(2,4-dimethylbenzoyl)-4-(4-methoxybenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.8506093
• LogD (pH = 7.4): 4.8506093
• Log P: 4.8506093
• 摩尔折射率: 118.572 cm^3
• 极化性: 45.409313 Å^3
• 极化表面积: 55.84 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: 4
• 质子供体: 0
• Log P: 4.19
• LOG S: -4.67
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 4