1-[4-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)butanoyl]piperidine-4-carboxamide

• ChemBase编号: 221068
• 分子式: C22H29N5O3
• 平均质量: 411.49736
• 单一同位素质量: 411.22703981
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCCC(=O)N1CCC(C(=O)N)CC1)C2
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)CCCNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C22H29N5O3/c23-21(29)15-7-11-26(12-8-15)20(28)6-3-10-24-22(30)27-13-9-17-16-4-1-2-5-18(16)25-19(17)14-27/h1-2,4-5,15,25H,3,6-14H2,(H2,23,29)(H,24,30)
• InChIKey: UGQQGMYTMZCYAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)butanoyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(4-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonylamino}butanoyl)piperidine-4-carboxamide

登记号

• PubChem SID: 164276978
• PubChem CID: 42507191

理论计算性质

• Acid pKa: 15.00857
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 5.518463E-4
• LogD (pH = 7.4): 5.538403E-4
• Log P: 5.5387436E-4
• 摩尔折射率: 114.0776 cm^3
• 极化性: 44.612843 Å^3
• 极化表面积: 111.53 Å^2
• 可自由旋转的化学键: 5
• 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