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

• ChemBase编号: 334329
• 分子式: C23H31NO4
• 平均质量: 385.49654
• 单一同位素质量: 385.22530848
• SMILES: C1(C(=O)OCC)(Cc2c(C)cccc2)CN(Cc2oc(cc2)COC)CCC1
• Canonical SMILES: COCc1ccc(o1)CN1CCCC(C1)(Cc1ccccc1C)C(=O)OCC
• InChI: InChI=1S/C23H31NO4/c1-4-27-22(25)23(14-19-9-6-5-8-18(19)2)12-7-13-24(17-23)15-20-10-11-21(28-20)16-26-3/h5-6,8-11H,4,7,12-17H2,1-3H3
• InChIKey: UQKCHGLNIVRFFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2355632
• LogD (pH = 7.4): 2.977748
• Log P: 4.1501956
• 摩尔折射率: 110.42 cm^3
• 极化性: 42.895195 Å^3
• 极化表面积: 51.91 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: 4.84
• LOG S: -3.35
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 6