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

• ChemBase编号: 318223
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: N1(C(=O)OCC)CCC(N2CC(CNC(=O)CCc3ccccc3)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCCC(C1)CNC(=O)CCc1ccccc1
• InChI: InChI=1S/C23H35N3O3/c1-2-29-23(28)25-15-12-21(13-16-25)26-14-6-9-20(18-26)17-24-22(27)11-10-19-7-4-3-5-8-19/h3-5,7-8,20-21H,2,6,9-18H2,1H3,(H,24,27)
• InChIKey: PETQMCSGXVOZQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.885445
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0508375
• LogD (pH = 7.4): 0.44903076
• Log P: 2.2310593
• 摩尔折射率: 114.9503 cm^3
• 极化性: 44.812515 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.44
• LOG S: -5.22
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6