ethyl 1-(3,5-dimethylbenzoyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 506006
• 分子式: C25H31NO4
• 平均质量: 409.51794
• 单一同位素质量: 409.22530848
• SMILES: C(=O)(c1cc(cc(c1)C)C)N1CCC(C(=O)OCC)(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1cc(C)cc(c1)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C25H31NO4/c1-5-30-24(28)25(17-20-6-8-22(29-4)9-7-20)10-12-26(13-11-25)23(27)21-15-18(2)14-19(3)16-21/h6-9,14-16H,5,10-13,17H2,1-4H3
• InChIKey: BZIJOOPOMFXSCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(3,5-dimethylbenzoyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(3,5-dimethylbenzoyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 1-(3,5-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: 45.408466 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: -4.88
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 4