2-(2-ethylpiperidin-1-yl)-1-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethan-1-one

• ChemBase编号: 193391
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)CN1C(CC)CCCC1
• Canonical SMILES: CCC1CCCCN1CC(=O)N1CCc2c(C1)c1cc(OC)ccc1[nH]2
• InChI: InChI=1S/C21H29N3O2/c1-3-15-6-4-5-10-23(15)14-21(25)24-11-9-20-18(13-24)17-12-16(26-2)7-8-19(17)22-20/h7-8,12,15,22H,3-6,9-11,13-14H2,1-2H3
• InChIKey: KYENPTAFVREFDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethylpiperidin-1-yl)-1-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethan-1-one
• IUPAC传统名: 2-(2-ethylpiperidin-1-yl)-1-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethanone

登记号

• PubChem SID: 164249301
• PubChem CID: 3761806

理论计算性质

• Acid pKa: 15.842874
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4595864
• LogD (pH = 7.4): 1.2714636
• Log P: 2.494778
• 摩尔折射率: 104.2329 cm^3
• 极化性: 41.434326 Å^3
• 极化表面积: 48.57 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

• 简要说明: Diastereomers (2:1)
• 分类: Derivatives & analogs of Natural Compounds