(2S)-N-[2-(1H-indol-3-yl)ethyl]-2-{[1-(4-methylbenzenesulfonyl)piperidin-4-yl]formamido}propanamide

• ChemBase编号: 196067
• 分子式: C26H32N4O4S
• 平均质量: 496.62168
• 单一同位素质量: 496.21442652
• SMILES: S(=O)(=O)(N1CCC(C(=O)N[C@H](C(=O)NCCc2c[nH]c3c2cccc3)C)CC1)c1ccc(cc1)C
• Canonical SMILES: O=C([C@@H](NC(=O)C1CCN(CC1)S(=O)(=O)c1ccc(cc1)C)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H32N4O4S/c1-18-7-9-22(10-8-18)35(33,34)30-15-12-20(13-16-30)26(32)29-19(2)25(31)27-14-11-21-17-28-24-6-4-3-5-23(21)24/h3-10,17,19-20,28H,11-16H2,1-2H3,(H,27,31)(H,29,32)/t19-/m0/s1
• InChIKey: YGNMFWZAGAWQIO-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[2-(1H-indol-3-yl)ethyl]-2-{[1-(4-methylbenzenesulfonyl)piperidin-4-yl]formamido}propanamide
• IUPAC传统名: (2S)-N-[2-(1H-indol-3-yl)ethyl]-2-{[1-(4-methylbenzenesulfonyl)piperidin-4-yl]formamido}propanamide

登记号

• PubChem SID: 164251977
• PubChem CID: 16398710

理论计算性质

• Acid pKa: 12.458201
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.605271
• LogD (pH = 7.4): 2.6052682
• Log P: 2.6052716
• 摩尔折射率: 135.9028 cm^3
• 极化性: 54.102573 Å^3
• 极化表面积: 111.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: L-isomer
• 分类: Derivatives & analogs of Natural Compounds