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

• ChemBase编号: 191332
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)CN1CCC(CC1)C
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CN1CCC(CC1)C
• InChI: InChI=1S/C20H27N3O2/c1-14-5-8-22(9-6-14)13-20(24)23-10-7-19-17(12-23)16-11-15(25-2)3-4-18(16)21-19/h3-4,11,14,21H,5-10,12-13H2,1-2H3
• InChIKey: JLZUWWIWOAZDKP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247242
• PubChem CID: 905608

理论计算性质

• Acid pKa: 15.842874
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7835255
• LogD (pH = 7.4): 0.9905617
• Log P: 1.8426995
• 摩尔折射率: 99.8387 cm^3
• 极化性: 39.589405 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: 2 isomers~1:2
• 分类: Derivatives & analogs of Natural Compounds