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

• ChemBase编号: 220793
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCC(=O)N1CCN(CC1)CCO)C2
• Canonical SMILES: OCCN1CCN(CC1)C(=O)CNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C20H27N5O3/c26-12-11-23-7-9-24(10-8-23)19(27)13-21-20(28)25-6-5-16-15-3-1-2-4-17(15)22-18(16)14-25/h1-4,22,26H,5-14H2,(H,21,28)
• InChIKey: CFRKWIVXYMRMSH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276703
• PubChem CID: 29147021

理论计算性质

• Acid pKa: 14.795642
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.9940846
• LogD (pH = 7.4): -0.7406597
• Log P: -0.63427055
• 摩尔折射率: 106.7615 cm^3
• 极化性: 41.866158 Å^3
• 极化表面积: 91.91 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