ethyl 1-(furan-2-ylmethyl)-4-(2-phenylethyl)piperidine-4-carboxylate

• ChemBase编号: 457619
• 分子式: C21H27NO3
• 平均质量: 341.44398
• 单一同位素质量: 341.19909373
• SMILES: C1(C(=O)OCC)(CCc2ccccc2)CCN(Cc2occc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ccco1)CCc1ccccc1
• InChI: InChI=1S/C21H27NO3/c1-2-24-20(23)21(11-10-18-7-4-3-5-8-18)12-14-22(15-13-21)17-19-9-6-16-25-19/h3-9,16H,2,10-15,17H2,1H3
• InChIKey: UUTFUVYLHJJDFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(furan-2-ylmethyl)-4-(2-phenylethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(furan-2-ylmethyl)-4-(2-phenylethyl)piperidine-4-carboxylate
• 别名: ethyl 1-(2-furylmethyl)-4-(2-phenylethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7697572
• LogD (pH = 7.4): 3.5179157
• Log P: 4.1296573
• 摩尔折射率: 98.6892 cm^3
• 极化性: 38.604076 Å^3
• 极化表面积: 42.68 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: 4
• 质子供体: 0
• Log P: 4.2
• LOG S: -3.59
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 6