ethyl 1-{1-[4-(3-phenylpropanamido)phenyl]piperidin-4-yl}piperidine-4-carboxylate

• ChemBase编号: 837652
• 分子式: C28H37N3O3
• 平均质量: 463.61168
• 单一同位素质量: 463.28349206
• SMILES: N1(c2ccc(NC(=O)CCc3ccccc3)cc2)CCC(N2CCC(C(=O)OCC)CC2)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C1CCN(CC1)c1ccc(cc1)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C28H37N3O3/c1-2-34-28(33)23-14-18-30(19-15-23)26-16-20-31(21-17-26)25-11-9-24(10-12-25)29-27(32)13-8-22-6-4-3-5-7-22/h3-7,9-12,23,26H,2,8,13-21H2,1H3,(H,29,32)
• InChIKey: NSFZPXLUCVJPOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{1-[4-(3-phenylpropanamido)phenyl]piperidin-4-yl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{1-[4-(3-phenylpropanamido)phenyl]piperidin-4-yl}piperidine-4-carboxylate
• 别名: ethyl 1'-{4-[(3-phenylpropanoyl)amino]phenyl}-1,4'-bipiperidine-4-carboxylate

理论计算性质

JChem

• Acid pKa: 15.7780905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.053737
• LogD (pH = 7.4): 2.6970842
• Log P: 4.200527
• 摩尔折射率: 138.0232 cm^3
• 极化性: 52.559944 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 3.8
• LOG S: -7.15
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7