N-{3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carboxamide

• ChemBase编号: 221285
• 分子式: C26H31N5O3
• 平均质量: 461.55604
• 单一同位素质量: 461.24268988
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCC(=O)N1CCN(c3ccc(cc3)OC)CC1)C2
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C(=O)CCNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C26H31N5O3/c1-34-20-8-6-19(7-9-20)29-14-16-30(17-15-29)25(32)10-12-27-26(33)31-13-11-22-21-4-2-3-5-23(21)28-24(22)18-31/h2-9,28H,10-18H2,1H3,(H,27,33)
• InChIKey: OORPALJYNXQOGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carboxamide
• IUPAC传统名: N-{3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl}-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carboxamide

登记号

• PubChem SID: 164277195
• PubChem CID: 42507443

理论计算性质

• Acid pKa: 15.024797
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0130715
• LogD (pH = 7.4): 2.0261242
• Log P: 2.0262933
• 摩尔折射率: 132.1303 cm^3
• 极化性: 51.127514 Å^3
• 极化表面积: 80.91 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