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

• ChemBase编号: 508764
• 分子式: C22H31NO4
• 平均质量: 373.48584
• 单一同位素质量: 373.22530848
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1)C1OCCC1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C22H31NO4/c1-2-26-21(25)22(12-6-10-18-8-4-3-5-9-18)13-15-23(16-14-22)20(24)19-11-7-17-27-19/h3-5,8-9,19H,2,6-7,10-17H2,1H3
• InChIKey: SPMPVINFOXNPFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(oxolane-2-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(oxolane-2-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 4-(3-phenylpropyl)-1-(tetrahydro-2-furanylcarbonyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 19.952879
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.460033
• LogD (pH = 7.4): 3.460033
• Log P: 3.460033
• 摩尔折射率: 104.2976 cm^3
• 极化性: 40.928143 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: 3.28
• LOG S: -3.29
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 6