ethyl 1-{[5-(methoxymethyl)furan-2-yl]methyl}-4-(2-phenylethyl)piperidine-4-carboxylate

• ChemBase编号: 674392
• 分子式: C23H31NO4
• 平均质量: 385.49654
• 单一同位素质量: 385.22530848
• SMILES: C1(C(=O)OCC)(CCc2ccccc2)CCN(Cc2oc(cc2)COC)CC1
• Canonical SMILES: COCc1ccc(o1)CN1CCC(CC1)(CCc1ccccc1)C(=O)OCC
• InChI: InChI=1S/C23H31NO4/c1-3-27-22(25)23(12-11-19-7-5-4-6-8-19)13-15-24(16-14-23)17-20-9-10-21(28-20)18-26-2/h4-10H,3,11-18H2,1-2H3
• InChIKey: OTTXETMOLLOJCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[5-(methoxymethyl)furan-2-yl]methyl}-4-(2-phenylethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{[5-(methoxymethyl)furan-2-yl]methyl}-4-(2-phenylethyl)piperidine-4-carboxylate
• 别名: ethyl 1-{[5-(methoxymethyl)-2-furyl]methyl}-4-(2-phenylethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6941717
• LogD (pH = 7.4): 3.4135215
• Log P: 3.9254353
• 摩尔折射率: 110.1338 cm^3
• 极化性: 42.972572 Å^3
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.98
• LOG S: -3.77
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 7