ethyl 1-(oxane-4-carbonyl)-4-(2-phenylethyl)piperidine-4-carboxylate

• ChemBase编号: 598884
• 分子式: C22H31NO4
• 平均质量: 373.48584
• 单一同位素质量: 373.22530848
• SMILES: N1(C(=O)C2CCOCC2)CCC(C(=O)OCC)(CC1)CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCc2ccccc2)CCN(CC1)C(=O)C1CCOCC1
• InChI: InChI=1S/C22H31NO4/c1-2-27-21(25)22(11-8-18-6-4-3-5-7-18)12-14-23(15-13-22)20(24)19-9-16-26-17-10-19/h3-7,19H,2,8-17H2,1H3
• InChIKey: SGNCQGFCIGFULY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(oxane-4-carbonyl)-4-(2-phenylethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(oxane-4-carbonyl)-4-(2-phenylethyl)piperidine-4-carboxylate
• 别名: ethyl 4-(2-phenylethyl)-1-(tetrahydro-2H-pyran-4-ylcarbonyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9928372
• LogD (pH = 7.4): 2.992838
• Log P: 2.992838
• 摩尔折射率: 104.7076 cm^3
• 极化性: 41.00313 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.47
• LOG S: -3.55
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5