(2R)-3-(indol-3-yl)-2-[4-(4-phenylpiperidin-1-yl)benzenesulfonamido]propanoic acid

• ChemBase编号: 2186
• 分子式: C28H29N3O4S
• 平均质量: 503.61256
• 单一同位素质量: 503.18787742
• SMILES: OC(=O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(cc1)N1CCC(CC1)c1ccccc1
• Canonical SMILES: OC(=O)[C@H](NS(=O)(=O)c1ccc(cc1)N1CCC(CC1)c1ccccc1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C28H29N3O4S/c32-28(33)27(18-22-19-29-26-9-5-4-8-25(22)26)30-36(34,35)24-12-10-23(11-13-24)31-16-14-21(15-17-31)20-6-2-1-3-7-20/h1-13,19,21,27,29-30H,14-18H2,(H,32,33)/t27-/m1/s1
• InChIKey: ULOTXPTWJAUGGE-HHHXNRCGSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-3-(indol-3-yl)-2-[4-(4-phenylpiperidin-1-yl)benzenesulfonamido]propanoic acid
• IUPAC传统名: (2R)-3-(indol-3-yl)-2-[4-(4-phenylpiperidin-1-yl)benzenesulfonamido]propanoic acid
• 别名: 3-(1h-Indol-3-Yl)-2-[4-(4-Phenyl-Piperidin-1-Yl)-Benzenesulfonylamino]-Propionic Acid

登记号

• PubChem SID: 46506875; 160965639
• PubChem CID: 5288108

理论计算性质

JChem

• Acid pKa: 2.561903
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.7886746
• LogD (pH = 7.4): 1.4215938
• Log P: 3.1722596
• 摩尔折射率: 139.1026 cm^3
• 极化性: 55.24953 Å^3
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 3.42
• LOG S: -5.65
• 溶解度: 1.14e-03 g/l

详细说明

DrugBank - DB02449

Drug information: experimental