ethyl 4-[(3-methoxyphenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxylate

• ChemBase编号: 499652
• 分子式: C22H29NO4
• 平均质量: 371.46996
• 单一同位素质量: 371.20965841
• SMILES: C1(C(=O)OCC)(Cc2cc(OC)ccc2)CCN(Cc2oc(cc2)C)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ccc(o1)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H29NO4/c1-4-26-21(24)22(15-18-6-5-7-19(14-18)25-3)10-12-23(13-11-22)16-20-9-8-17(2)27-20/h5-9,14H,4,10-13,15-16H2,1-3H3
• InChIKey: JHUISIXHUSVEEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(3-methoxyphenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(3-methoxyphenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxylate
• 别名: ethyl 4-(3-methoxybenzyl)-1-[(5-methyl-2-furyl)methyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2773639
• LogD (pH = 7.4): 3.0394027
• Log P: 3.7269788
• 摩尔折射率: 105.7011 cm^3
• 极化性: 41.04323 Å^3
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.24
• LOG S: -3.42
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 5