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

• ChemBase编号: 219369
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)CCc2c[nH]c3c2cccc3)CC(C(=O)NCCOC)CCC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H27N3O3/c1-26-12-10-21-20(25)16-5-4-11-23(14-16)19(24)9-8-15-13-22-18-7-3-2-6-17(15)18/h2-3,6-7,13,16,22H,4-5,8-12,14H2,1H3,(H,21,25)
• InChIKey: MUJZNGQTVHETEN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275279
• PubChem CID: 16409274

理论计算性质

• Acid pKa: 15.563899
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3935093
• LogD (pH = 7.4): 1.3935103
• Log P: 1.3935103
• 摩尔折射率: 100.659 cm^3
• 极化性: 40.005375 Å^3
• 极化表面积: 74.43 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: Derivatives & analogs of Natural Compounds