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

• ChemBase编号: 221150
• 分子式: C22H28N4O4
• 平均质量: 412.48212
• 单一同位素质量: 412.2110554
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCC(=O)N1CCC(C(=O)OC)CC1)C2
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)CCNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C22H28N4O4/c1-30-21(28)15-7-11-25(12-8-15)20(27)6-10-23-22(29)26-13-9-17-16-4-2-3-5-18(16)24-19(17)14-26/h2-5,15,24H,6-14H2,1H3,(H,23,29)
• InChIKey: YBVHULFPMQOEIE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277060
• PubChem CID: 42507273

理论计算性质

• Acid pKa: 14.94609
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.66472906
• LogD (pH = 7.4): 0.6647293
• Log P: 0.66472936
• 摩尔折射率: 112.2695 cm^3
• 极化性: 44.174416 Å^3
• 极化表面积: 94.74 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