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

• ChemBase编号: 192809
• 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)CN1CC(CC(C1)C)C
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CN1CC(C)CC(C1)C
• InChI: InChI=1S/C21H29N3O2/c1-14-8-15(2)11-23(10-14)13-21(25)24-7-6-20-18(12-24)17-9-16(26-3)4-5-19(17)22-20/h4-5,9,14-15,22H,6-8,10-13H2,1-3H3
• InChIKey: BHWBAGYYZDYIQQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248719
• PubChem CID: 4208494

理论计算性质

• Acid pKa: 15.842874
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6981457
• LogD (pH = 7.4): 1.0232344
• Log P: 2.2856262
• 摩尔折射率: 104.2333 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: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds