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

• ChemBase编号: 203007
• 分子式: C23H33N3O6S
• 平均质量: 479.58962
• 单一同位素质量: 479.20900679
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N2CCC(C(=O)OC)CC2)CC1)C)c1ccc(cc1)C
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)C1CCN(CC1)C(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C23H33N3O6S/c1-16-4-6-20(7-5-16)33(30,31)24-17(2)21(27)25-12-8-18(9-13-25)22(28)26-14-10-19(11-15-26)23(29)32-3/h4-7,17-19,24H,8-15H2,1-3H3/t17-/m0/s1
• InChIKey: ZFPDJLFLTOCCBJ-KRWDZBQOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258917
• PubChem CID: 16400482

理论计算性质

• Acid pKa: 10.366067
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.93604714
• LogD (pH = 7.4): 0.93564016
• Log P: 0.93605596
• 摩尔折射率: 123.4964 cm^3
• 极化性: 48.642372 Å^3
• 极化表面积: 113.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds