ethyl 4-(oxan-2-ylmethyl)-1-[3-(prop-2-en-1-yloxy)benzoyl]piperidine-4-carboxylate

• ChemBase编号: 721152
• 分子式: C24H33NO5
• 平均质量: 415.52252
• 单一同位素质量: 415.23587316
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC2OCCCC2)CC1)c1cc(OCC=C)ccc1
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N1CCC(CC1)(CC1CCCCO1)C(=O)OCC
• InChI: InChI=1S/C24H33NO5/c1-3-15-29-20-10-7-8-19(17-20)22(26)25-13-11-24(12-14-25,23(27)28-4-2)18-21-9-5-6-16-30-21/h3,7-8,10,17,21H,1,4-6,9,11-16,18H2,2H3
• InChIKey: TZWBOOCJFCJRFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(oxan-2-ylmethyl)-1-[3-(prop-2-en-1-yloxy)benzoyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(oxan-2-ylmethyl)-1-[3-(prop-2-en-1-yloxy)benzoyl]piperidine-4-carboxylate
• 别名: ethyl 1-[3-(allyloxy)benzoyl]-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5377934
• LogD (pH = 7.4): 3.5377934
• Log P: 3.5377934
• 摩尔折射率: 116.0494 cm^3
• 极化性: 44.909817 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.43
• LOG S: -5.12
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 7