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

• ChemBase编号: 707956
• 分子式: C27H35N3O3
• 平均质量: 449.5851
• 单一同位素质量: 449.267842
• SMILES: N1(C(=O)OCC)CCC(N2CC(CNC(=O)c3ccc(cc3)c3ccccc3)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCCC(C1)CNC(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H35N3O3/c1-2-33-27(32)29-17-14-25(15-18-29)30-16-6-7-21(20-30)19-28-26(31)24-12-10-23(11-13-24)22-8-4-3-5-9-22/h3-5,8-13,21,25H,2,6-7,14-20H2,1H3,(H,28,31)
• InChIKey: CGLVJTCCMIKQOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.915757
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.17921972
• LogD (pH = 7.4): 1.6896921
• Log P: 3.4535506
• 摩尔折射率: 131.4341 cm^3
• 极化性: 51.87035 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.17
• LOG S: -6.99
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5