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

• ChemBase编号: 589663
• 分子式: C28H37N3O3
• 平均质量: 463.61168
• 单一同位素质量: 463.28349206
• SMILES: N1(CC(C(=O)OCC)CCC1)C1CCN(c2ccc(NC(=O)CCc3ccccc3)cc2)CC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C1CCN(CC1)c1ccc(cc1)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C28H37N3O3/c1-2-34-28(33)23-9-6-18-31(21-23)26-16-19-30(20-17-26)25-13-11-24(12-14-25)29-27(32)15-10-22-7-4-3-5-8-22/h3-5,7-8,11-14,23,26H,2,6,9-10,15-21H2,1H3,(H,29,32)
• InChIKey: LOLQBYVAECGKPZ-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-3-carboxylate
• IUPAC传统名: ethyl 1-{1-[4-(3-phenylpropanamido)phenyl]piperidin-4-yl}piperidine-3-carboxylate
• 别名: ethyl 1'-{4-[(3-phenylpropanoyl)amino]phenyl}-1,4'-bipiperidine-3-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): 1.0329705
• LogD (pH = 7.4): 2.4742405
• Log P: 4.356435
• 摩尔折射率: 137.8692 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: 4.68
• LOG S: -7.14
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7