ethyl 1-(2,2-dimethyloxane-4-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase编号: 451687
• 分子式: C25H37NO4
• 平均质量: 415.56558
• 单一同位素质量: 415.27225867
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1)C1CC(OCC1)(C)C
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C25H37NO4/c1-4-29-23(28)25(13-8-11-20-9-6-5-7-10-20)14-16-26(17-15-25)22(27)21-12-18-30-24(2,3)19-21/h5-7,9-10,21H,4,8,11-19H2,1-3H3
• InChIKey: FGOZZQMIVBNKAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2,2-dimethyloxane-4-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(2,2-dimethyloxane-4-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.134556
• LogD (pH = 7.4): 4.134558
• Log P: 4.134558
• 摩尔折射率: 118.3656 cm^3
• 极化性: 46.44948 Å^3
• 极化表面积: 55.84 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: 3.03
• LOG S: -5.1
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 6