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

• ChemBase编号: 600357
• 分子式: C22H29NO4
• 平均质量: 371.46996
• 单一同位素质量: 371.20965841
• SMILES: c1(oc(cc1)C)CN1CCC(C(=O)OCC)(CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C22H29NO4/c1-3-25-21(24)22(13-16-26-19-7-5-4-6-8-19)11-14-23(15-12-22)17-20-10-9-18(2)27-20/h4-10H,3,11-17H2,1-2H3
• InChIKey: XEVHBWUJGRPIEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2756218
• LogD (pH = 7.4): 3.0260725
• Log P: 3.6483192
• 摩尔折射率: 105.3315 cm^3
• 极化性: 41.045925 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: 4.53
• LOG S: -3.7
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 7