ethyl 1-(5-methoxy-5-oxopentanoyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 639062
• 分子式: C22H31NO6
• 平均质量: 405.48464
• 单一同位素质量: 405.21513772
• SMILES: C1(C(=O)OCC)(Cc2ccc(cc2)OC)CCN(C(=O)CCCC(=O)OC)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)CCCC(=O)OC)Cc1ccc(cc1)OC
• InChI: InChI=1S/C22H31NO6/c1-4-29-21(26)22(16-17-8-10-18(27-2)11-9-17)12-14-23(15-13-22)19(24)6-5-7-20(25)28-3/h8-11H,4-7,12-16H2,1-3H3
• InChIKey: XHLXACVHBMYBDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(5-methoxy-5-oxopentanoyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(5-methoxy-5-oxopentanoyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 4-(4-methoxybenzyl)-1-(5-methoxy-5-oxopentanoyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3849175
• LogD (pH = 7.4): 2.3849175
• Log P: 2.3849175
• 摩尔折射率: 108.0825 cm^3
• 极化性: 42.51342 Å^3
• 极化表面积: 82.14 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.4
• LOG S: -2.66
• 极化表面积: 82.14 Å^2
• 可自由旋转的化学键: 7