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

• ChemBase编号: 221146
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCC(=O)N1CCC(C(=O)N)CC1)C2
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)CCNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C21H27N5O3/c22-20(28)14-6-10-25(11-7-14)19(27)5-9-23-21(29)26-12-8-16-15-3-1-2-4-17(15)24-18(16)13-26/h1-4,14,24H,5-13H2,(H2,22,28)(H,23,29)
• InChIKey: JPEXFXWSAHFJAW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277056
• PubChem CID: 42507268

理论计算性质

• Acid pKa: 15.019963
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.28810796
• LogD (pH = 7.4): -0.28810734
• Log P: -0.28810734
• 摩尔折射率: 109.3226 cm^3
• 极化性: 42.77336 Å^3
• 极化表面积: 111.53 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: Derivatives & analogs of Natural Compounds