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

• ChemBase编号: 655384
• 分子式: C23H31NO5
• 平均质量: 401.49594
• 单一同位素质量: 401.2202231
• SMILES: C1(C(=O)OCC)(CN(Cc2oc(cc2)COC)CCC1)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1ccc(o1)COC)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H31NO5/c1-4-28-22(25)23(14-18-7-5-8-19(13-18)27-3)11-6-12-24(17-23)15-20-9-10-21(29-20)16-26-2/h5,7-10,13H,4,6,11-12,14-17H2,1-3H3
• InChIKey: RBYWWTQSWFIVHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.63036835
• LogD (pH = 7.4): 2.3867657
• Log P: 3.4791028
• 摩尔折射率: 111.842 cm^3
• 极化性: 43.65335 Å^3
• 极化表面积: 61.14 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: 6
• 质子供体: 0
• Log P: 4.31
• LOG S: -2.38
• 极化表面积: 61.14 Å^2
• 可自由旋转的化学键: 6