ethyl 1-{[5-(methoxymethyl)furan-2-yl]methyl}-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase编号: 603639
• 分子式: C24H33NO4
• 平均质量: 399.52312
• 单一同位素质量: 399.24095854
• SMILES: c1(oc(cc1)COC)CN1CCC(C(=O)OCC)(CC1)CCCc1ccccc1
• Canonical SMILES: COCc1ccc(o1)CN1CCC(CC1)(CCCc1ccccc1)C(=O)OCC
• InChI: InChI=1S/C24H33NO4/c1-3-28-23(26)24(13-7-10-20-8-5-4-6-9-20)14-16-25(17-15-24)18-21-11-12-22(29-21)19-27-2/h4-6,8-9,11-12H,3,7,10,13-19H2,1-2H3
• InChIKey: IRHQADGMAUBFOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[5-(methoxymethyl)furan-2-yl]methyl}-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{[5-(methoxymethyl)furan-2-yl]methyl}-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-{[5-(methoxymethyl)-2-furyl]methyl}-4-(3-phenylpropyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1579323
• LogD (pH = 7.4): 3.872082
• Log P: 4.370004
• 摩尔折射率: 114.7348 cm^3
• 极化性: 44.738605 Å^3
• 极化表面积: 51.91 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: 5
• 质子供体: 0
• Log P: 4.51
• LOG S: -4.02
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 8