N-[2-(4-hydroxyphenyl)ethyl]-1-[3-(1H-indol-3-yl)propanoyl]piperidine-3-carboxamide

• ChemBase编号: 219609
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: N1(C(=O)CCc2c[nH]c3c2cccc3)CC(C(=O)NCCc2ccc(cc2)O)CCC1
• Canonical SMILES: Oc1ccc(cc1)CCNC(=O)C1CCCN(C1)C(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H29N3O3/c29-21-10-7-18(8-11-21)13-14-26-25(31)20-4-3-15-28(17-20)24(30)12-9-19-16-27-23-6-2-1-5-22(19)23/h1-2,5-8,10-11,16,20,27,29H,3-4,9,12-15,17H2,(H,26,31)
• InChIKey: XLSDBODUUYRBQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-hydroxyphenyl)ethyl]-1-[3-(1H-indol-3-yl)propanoyl]piperidine-3-carboxamide
• IUPAC传统名: N-[2-(4-hydroxyphenyl)ethyl]-1-[3-(1H-indol-3-yl)propanoyl]piperidine-3-carboxamide

登记号

• PubChem SID: 164275519
• PubChem CID: 16409505

理论计算性质

• Acid pKa: 9.504587
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.150011
• LogD (pH = 7.4): 3.1466744
• Log P: 3.150055
• 摩尔折射率: 120.964 cm^3
• 极化性: 47.678947 Å^3
• 极化表面积: 85.43 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

• 分类: Rare Derivatives of Natural Compounds