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

• ChemBase编号: 503208
• 分子式: C20H21FN2O3
• 平均质量: 356.3907432
• 单一同位素质量: 356.15362076
• SMILES: c1(C(=O)N2CC(c3ccc(cc3)F)OCC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCOC(C1)c1ccc(cc1)F
• InChI: InChI=1S/C20H21FN2O3/c1-25-19-16(11-14-3-2-4-17(14)22-19)20(24)23-9-10-26-18(12-23)13-5-7-15(21)8-6-13/h5-8,11,18H,2-4,9-10,12H2,1H3
• InChIKey: RSXCMLMGJAPKKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0798647
• LogD (pH = 7.4): 3.0803885
• Log P: 3.0803952
• 摩尔折射率: 95.5807 cm^3
• 极化性: 36.046978 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.28
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 3