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

• ChemBase编号: 448933
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)CC1CCN(CC1)C(C)C
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C22H31N3O2/c1-15(2)24-9-6-16(7-10-24)12-22(26)25-11-8-21-19(14-25)18-13-17(27-3)4-5-20(18)23-21/h4-5,13,15-16,23H,6-12,14H2,1-3H3
• InChIKey: JHGLRDCNNNIPMZ-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-[1-(propan-2-yl)piperidin-4-yl]ethan-1-one
• IUPAC传统名: 2-(1-isopropylpiperidin-4-yl)-1-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethanone
• 别名: 2-[(1-isopropylpiperidin-4-yl)acetyl]-8-methoxy-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 15.842883
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.072272
• LogD (pH = 7.4): 0.33784902
• Log P: 2.2624261
• 摩尔折射率: 109.1879 cm^3
• 极化性: 43.27941 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.6
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 4