ethyl 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(2-methoxyethyl)piperidine-3-carboxylate

• ChemBase编号: 417232
• 分子式: C20H29NO4
• 平均质量: 347.44856
• 单一同位素质量: 347.20965841
• SMILES: C1(C(=O)OCC)(CN(Cc2cc3c(OCC3)cc2)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1ccc2c(c1)CCO2)C(=O)OCC
• InChI: InChI=1S/C20H29NO4/c1-3-24-19(22)20(9-12-23-2)8-4-10-21(15-20)14-16-5-6-18-17(13-16)7-11-25-18/h5-6,13H,3-4,7-12,14-15H2,1-2H3
• InChIKey: ZBEOIYWEIPIGHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(2-methoxyethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(2-methoxyethyl)piperidine-3-carboxylate
• 别名: ethyl 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(2-methoxyethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.30037272
• LogD (pH = 7.4): 1.400383
• Log P: 2.7356107
• 摩尔折射率: 97.901 cm^3
• 极化性: 38.23122 Å^3
• 极化表面积: 48.0 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: 3.69
• LOG S: -2.12
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5