methyl 1-{1-[(2S)-3-methyl-2-(4-methylbenzenesulfonamido)butanoyl]piperidine-4-carbonyl}piperidine-4-carboxylate

• ChemBase编号: 202333
• 分子式: C25H37N3O6S
• 平均质量: 507.64278
• 单一同位素质量: 507.24030692
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N2CCC(C(=O)OC)CC2)CC1)C(C)C)c1ccc(cc1)C
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)C1CCN(CC1)C(=O)[C@H](C(C)C)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C25H37N3O6S/c1-17(2)22(26-35(32,33)21-7-5-18(3)6-8-21)24(30)28-13-9-19(10-14-28)23(29)27-15-11-20(12-16-27)25(31)34-4/h5-8,17,19-20,22,26H,9-16H2,1-4H3/t22-/m0/s1
• InChIKey: QEIGNBWTKVBBBG-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{1-[(2S)-3-methyl-2-(4-methylbenzenesulfonamido)butanoyl]piperidine-4-carbonyl}piperidine-4-carboxylate
• IUPAC传统名: methyl 1-{1-[(2S)-3-methyl-2-(4-methylbenzenesulfonamido)butanoyl]piperidine-4-carbonyl}piperidine-4-carboxylate

登记号

• PubChem SID: 164258243
• PubChem CID: 16400098

理论计算性质

• Acid pKa: 10.364337
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8235424
• LogD (pH = 7.4): 1.8231337
• Log P: 1.8235512
• 摩尔折射率: 132.492 cm^3
• 极化性: 52.3065 Å^3
• 极化表面积: 113.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds