N-[(1-methylpiperidin-3-yl)methyl]-9-oxo-9,10-dihydroacridine-4-carboxamide

• ChemBase编号: 340963
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c12[nH]c3c(c(=O)c1cccc2C(=O)NCC1CN(CCC1)C)cccc3
• Canonical SMILES: CN1CCCC(C1)CNC(=O)c1cccc2c1[nH]c1ccccc1c2=O
• InChI: InChI=1S/C21H23N3O2/c1-24-11-5-6-14(13-24)12-22-21(26)17-9-4-8-16-19(17)23-18-10-3-2-7-15(18)20(16)25/h2-4,7-10,14H,5-6,11-13H2,1H3,(H,22,26)(H,23,25)
• InChIKey: YCBJANBVJPSOBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpiperidin-3-yl)methyl]-9-oxo-9,10-dihydroacridine-4-carboxamide
• IUPAC传统名: N-[(1-methylpiperidin-3-yl)methyl]-9-oxo-10H-acridine-4-carboxamide
• 别名: N-[(1-methylpiperidin-3-yl)methyl]-9-oxo-9,10-dihydroacridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.368554
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1596413
• LogD (pH = 7.4): 2.9337668
• Log P: 3.8025587
• 摩尔折射率: 103.2071 cm^3
• 极化性: 38.905518 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.56
• LOG S: -5.64
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 3