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

• ChemBase编号: 202682
• 分子式: C26H39N3O6S
• 平均质量: 521.66936
• 单一同位素质量: 521.25595698
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N2CCC(C(=O)OC)CC2)CC1)C(CC)C)c1ccc(cc1)C
• Canonical SMILES: CCC([C@@H](C(=O)N1CCC(CC1)C(=O)N1CCC(CC1)C(=O)OC)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C26H39N3O6S/c1-5-19(3)23(27-36(33,34)22-8-6-18(2)7-9-22)25(31)29-14-10-20(11-15-29)24(30)28-16-12-21(13-17-28)26(32)35-4/h6-9,19-21,23,27H,5,10-17H2,1-4H3/t19?,23-/m0/s1
• InChIKey: OAWCVDIHMTVSBA-BVHINDKJSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258592
• PubChem CID: 16400296

理论计算性质

• Acid pKa: 10.364305
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.268111
• LogD (pH = 7.4): 2.2677023
• Log P: 2.2681198
• 摩尔折射率: 137.093 cm^3
• 极化性: 54.13985 Å^3
• 极化表面积: 113.09 Å^2
• 可自由旋转的化学键: 8
• 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