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

• ChemBase编号: 783940
• 分子式: C21H31NO4
• 平均质量: 361.47514
• 单一同位素质量: 361.22530848
• SMILES: C1(C(=O)OCC)(Cc2cc(OC)ccc2)CCN(CC1)C1CCOCC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C1CCOCC1)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H31NO4/c1-3-26-20(23)21(16-17-5-4-6-19(15-17)24-2)9-11-22(12-10-21)18-7-13-25-14-8-18/h4-6,15,18H,3,7-14,16H2,1-2H3
• InChIKey: RKOGJBYXKKLUJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(3-methoxyphenyl)methyl]-1-(oxan-4-yl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(3-methoxyphenyl)methyl]-1-(oxan-4-yl)piperidine-4-carboxylate
• 别名: ethyl 4-(3-methoxybenzyl)-1-(tetrahydro-2H-pyran-4-yl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.55635333
• LogD (pH = 7.4): 0.97268164
• Log P: 2.703884
• 摩尔折射率: 102.0234 cm^3
• 极化性: 40.152218 Å^3
• 极化表面积: 48.0 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: 5
• 质子供体: 0
• Log P: 2.15
• LOG S: -2.09
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4