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

• ChemBase编号: 202240
• 分子式: C25H38N4O5S
• 平均质量: 506.65802
• 单一同位素质量: 506.25629134
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N2CCC(C(=O)N)CC2)CC1)C(CC)C)c1ccc(cc1)C
• Canonical SMILES: CCC([C@@H](C(=O)N1CCC(CC1)C(=O)N1CCC(CC1)C(=O)N)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C25H38N4O5S/c1-4-18(3)22(27-35(33,34)21-7-5-17(2)6-8-21)25(32)29-15-11-20(12-16-29)24(31)28-13-9-19(10-14-28)23(26)30/h5-8,18-20,22,27H,4,9-16H2,1-3H3,(H2,26,30)/t18?,22-/m0/s1
• InChIKey: FFYMBAHMSYIJOC-YSYXNDDBSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258150
• PubChem CID: 16400039

理论计算性质

• Acid pKa: 10.364305
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.315274
• LogD (pH = 7.4): 1.3148657
• Log P: 1.3152832
• 摩尔折射率: 134.1461 cm^3
• 极化性: 52.735374 Å^3
• 极化表面积: 129.88 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: Rare Derivatives of Natural Compounds