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

• ChemBase编号: 550444
• 分子式: C23H31NO5
• 平均质量: 401.49594
• 单一同位素质量: 401.2202231
• SMILES: C1(C(=O)OCC)(Cc2cc(OC)ccc2)CCN(Cc2oc(cc2)COC)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ccc(o1)COC)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H31NO5/c1-4-28-22(25)23(15-18-6-5-7-19(14-18)27-3)10-12-24(13-11-23)16-20-8-9-21(29-20)17-26-2/h5-9,14H,4,10-13,15-17H2,1-3H3
• InChIKey: MCVCFTPZHJHVNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.116988
• LogD (pH = 7.4): 2.8295019
• Log P: 3.3231955
• 摩尔折射率: 111.996 cm^3
• 极化性: 43.653355 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: 3.52
• LOG S: -2.76
• 极化表面积: 61.14 Å^2
• 可自由旋转的化学键: 6