N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-2-oxopiperidine-3-carboxamide

• ChemBase编号: 203865
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: C1(C(=O)NCCC1)C(=O)NCCc1c2c([nH]c1)ccc(c2)O
• Canonical SMILES: Oc1cc2c(CCNC(=O)C3CCCNC3=O)c[nH]c2cc1
• InChI: InChI=1S/C16H19N3O3/c20-11-3-4-14-13(8-11)10(9-19-14)5-7-18-16(22)12-2-1-6-17-15(12)21/h3-4,8-9,12,19-20H,1-2,5-7H2,(H,17,21)(H,18,22)
• InChIKey: ZIMKJLALTRLXJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-2-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-2-oxopiperidine-3-carboxamide

登记号

• PubChem SID: 164259775
• PubChem CID: 5012758

理论计算性质

• Acid pKa: 9.556452
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 0.8246648
• LogD (pH = 7.4): 0.8217028
• Log P: 0.8247027
• 摩尔折射率: 82.3045 cm^3
• 极化性: 32.550865 Å^3
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds