(2S)-N-cyclopentyl-2-{[1-(4-methylbenzenesulfonyl)piperidin-4-yl]formamido}propanamide

• ChemBase编号: 214739
• 分子式: C21H31N3O4S
• 平均质量: 421.55354
• 单一同位素质量: 421.20352749
• SMILES: S(=O)(=O)(N1CCC(C(=O)N[C@H](C(=O)NC2CCCC2)C)CC1)c1ccc(cc1)C
• Canonical SMILES: C[C@@H](C(=O)NC1CCCC1)NC(=O)C1CCN(CC1)S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C21H31N3O4S/c1-15-7-9-19(10-8-15)29(27,28)24-13-11-17(12-14-24)21(26)22-16(2)20(25)23-18-5-3-4-6-18/h7-10,16-18H,3-6,11-14H2,1-2H3,(H,22,26)(H,23,25)/t16-/m0/s1
• InChIKey: NAPAFDBNLLRHOQ-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-cyclopentyl-2-{[1-(4-methylbenzenesulfonyl)piperidin-4-yl]formamido}propanamide
• IUPAC传统名: (2S)-N-cyclopentyl-2-{[1-(4-methylbenzenesulfonyl)piperidin-4-yl]formamido}propanamide

登记号

• PubChem SID: 164270649
• PubChem CID: 5617041

理论计算性质

• Acid pKa: 12.363151
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8480767
• LogD (pH = 7.4): 1.8480729
• Log P: 1.848077
• 摩尔折射率: 111.8619 cm^3
• 极化性: 44.140266 Å^3
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds