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

• ChemBase编号: 338505
• 分子式: C20H29NO5
• 平均质量: 363.44796
• 单一同位素质量: 363.20457303
• SMILES: N1(C(=O)CCOC)CCC(C(=O)OCC)(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)(Cc1ccc(cc1)OC)C(=O)OCC
• InChI: InChI=1S/C20H29NO5/c1-4-26-19(23)20(15-16-5-7-17(25-3)8-6-16)10-12-21(13-11-20)18(22)9-14-24-2/h5-8H,4,9-15H2,1-3H3
• InChIKey: TVAWOOPXIDJYOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0324833
• LogD (pH = 7.4): 2.0324833
• Log P: 2.0324833
• 摩尔折射率: 98.9719 cm^3
• 极化性: 38.740013 Å^3
• 极化表面积: 65.07 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: 0
• Log P: 1.9
• LOG S: -1.49
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 5