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

• ChemBase编号: 478074
• 分子式: C28H38N4O3
• 平均质量: 478.62632
• 单一同位素质量: 478.2943911
• SMILES: N1(C(=O)OCC)CCC(NC2CCN(c3ccc(NC(=O)CCc4ccccc4)cc3)CC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC1CCN(CC1)c1ccc(cc1)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C28H38N4O3/c1-2-35-28(34)32-20-16-25(17-21-32)29-24-14-18-31(19-15-24)26-11-9-23(10-12-26)30-27(33)13-8-22-6-4-3-5-7-22/h3-7,9-12,24-25,29H,2,8,13-21H2,1H3,(H,30,33)
• InChIKey: KREOAHYQEVDQHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.778093
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.23240376
• LogD (pH = 7.4): 0.64636046
• Log P: 3.4714663
• 摩尔折射率: 140.9234 cm^3
• 极化性: 53.692894 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 3.61
• LOG S: -7.36
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7