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

• ChemBase编号: 219355
• 分子式: C27H33N3O2
• 平均质量: 431.56982
• 单一同位素质量: 431.25727731
• SMILES: N1(C(=O)CCc2c[nH]c3c2cccc3)CC(C(=O)NC(CCc2ccccc2)C)CCC1
• Canonical SMILES: CC(NC(=O)C1CCCN(C1)C(=O)CCc1c[nH]c2c1cccc2)CCc1ccccc1
• InChI: InChI=1S/C27H33N3O2/c1-20(13-14-21-8-3-2-4-9-21)29-27(32)23-10-7-17-30(19-23)26(31)16-15-22-18-28-25-12-6-5-11-24(22)25/h2-6,8-9,11-12,18,20,23,28H,7,10,13-17,19H2,1H3,(H,29,32)
• InChIKey: QDNHCZWKKOXVHF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275265
• PubChem CID: 16409262

理论计算性质

• Acid pKa: 15.660516
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.314762
• LogD (pH = 7.4): 4.314764
• Log P: 4.314764
• 摩尔折射率: 128.0029 cm^3
• 极化性: 50.78967 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 8
• 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