ethyl 1-(cyclopent-1-ene-1-carbonyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 556771
• 分子式: C22H29NO4
• 平均质量: 371.46996
• 单一同位素质量: 371.20965841
• SMILES: C(=O)(N1CCC(C(=O)OCC)(Cc2ccc(cc2)OC)CC1)C1=CCCC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)C1=CCCC1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C22H29NO4/c1-3-27-21(25)22(16-17-8-10-19(26-2)11-9-17)12-14-23(15-13-22)20(24)18-6-4-5-7-18/h6,8-11H,3-5,7,12-16H2,1-2H3
• InChIKey: AMBIMIVIDOVPET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(cyclopent-1-ene-1-carbonyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(cyclopent-1-ene-1-carbonyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 1-(1-cyclopenten-1-ylcarbonyl)-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): 3.4889116
• LogD (pH = 7.4): 3.4889133
• Log P: 3.4889133
• 摩尔折射率: 105.2962 cm^3
• 极化性: 40.743423 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: 3.66
• LOG S: -3.65
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 4