4-(4-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperazine-1-carbonyl)morpholine

• ChemBase编号: 542711
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: c1(C(=O)N2CCN(C(=O)N3CCOCC3)CC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCN(CC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C19H26N4O4/c1-26-17-15(13-14-3-2-4-16(14)20-17)18(24)21-5-7-22(8-6-21)19(25)23-9-11-27-12-10-23/h13H,2-12H2,1H3
• InChIKey: ONSZHICVKPPJSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperazine-1-carbonyl)morpholine
• IUPAC传统名: 4-(4-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperazine-1-carbonyl)morpholine
• 别名: 2-methoxy-3-{[4-(4-morpholinylcarbonyl)-1-piperazinyl]carbonyl}-6,7-dihydro-5H-cyclopenta[b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.34074217
• LogD (pH = 7.4): 0.34126696
• Log P: 0.34127364
• 摩尔折射率: 99.8729 cm^3
• 极化性: 37.665348 Å^3
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.56
• LOG S: -2.41
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 2