2-{4-[1-(morpholin-4-yl)ethyl]phenyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 648397
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(c(nc2c(c1)CCC2)c1ccc(C(N2CCOCC2)C)cc1)C(=O)N
• Canonical SMILES: CC(c1ccc(cc1)c1nc2CCCc2cc1C(=O)N)N1CCOCC1
• InChI: InChI=1S/C21H25N3O2/c1-14(24-9-11-26-12-10-24)15-5-7-16(8-6-15)20-18(21(22)25)13-17-3-2-4-19(17)23-20/h5-8,13-14H,2-4,9-12H2,1H3,(H2,22,25)
• InChIKey: KWQAZCDNFMIXOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(morpholin-4-yl)ethyl]phenyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-{4-[1-(morpholin-4-yl)ethyl]phenyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-[4-(1-morpholin-4-ylethyl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.490195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7241331
• LogD (pH = 7.4): 2.3458529
• Log P: 2.6603622
• 摩尔折射率: 102.2371 cm^3
• 极化性: 40.40216 Å^3
• 极化表面积: 68.45 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: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.4
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 4