ethyl 1-(oxan-4-yl)-4-(2-phenoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 325545
• 分子式: C21H31NO4
• 平均质量: 361.47514
• 单一同位素质量: 361.22530848
• SMILES: N1(CCC(C(=O)OCC)(CC1)CCOc1ccccc1)C1CCOCC1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C21H31NO4/c1-2-25-20(23)21(12-17-26-19-6-4-3-5-7-19)10-13-22(14-11-21)18-8-15-24-16-9-18/h3-7,18H,2,8-17H2,1H3
• InChIKey: VIBUTOFFJDTPPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(oxan-4-yl)-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(oxan-4-yl)-4-(2-phenoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 4-(2-phenoxyethyl)-1-(tetrahydro-2H-pyran-4-yl)-4-piperidinecarboxylate

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5982353
• LogD (pH = 7.4): 0.9730083
• Log P: 2.625224
• 摩尔折射率: 101.6538 cm^3
• 极化性: 40.154915 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 8

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.44
• LOG S: -2.61
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6