ethyl 1-{1-[4-(2-phenoxyacetamido)phenyl]piperidin-4-yl}piperidine-3-carboxylate

• ChemBase编号: 401539
• 分子式: C27H35N3O4
• 平均质量: 465.5845
• 单一同位素质量: 465.26275662
• SMILES: N1(CC(C(=O)OCC)CCC1)C1CCN(c2ccc(NC(=O)COc3ccccc3)cc2)CC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C1CCN(CC1)c1ccc(cc1)NC(=O)COc1ccccc1
• InChI: InChI=1S/C27H35N3O4/c1-2-33-27(32)21-7-6-16-30(19-21)24-14-17-29(18-15-24)23-12-10-22(11-13-23)28-26(31)20-34-25-8-4-3-5-9-25/h3-5,8-13,21,24H,2,6-7,14-20H2,1H3,(H,28,31)
• InChIKey: MEDHGMPILLXGTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{1-[4-(2-phenoxyacetamido)phenyl]piperidin-4-yl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{1-[4-(2-phenoxyacetamido)phenyl]piperidin-4-yl}piperidine-3-carboxylate
• 别名: ethyl 1'-{4-[(phenoxyacetyl)amino]phenyl}-1,4'-bipiperidine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 12.789285
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.27153608
• LogD (pH = 7.4): 1.713175
• Log P: 3.59443
• 摩尔折射率: 134.5084 cm^3
• 极化性: 51.39212 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 4.1
• LOG S: -6.33
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7