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

• ChemBase编号: 395513
• 分子式: C21H21FN2O2
• 平均质量: 352.4020432
• 单一同位素质量: 352.15870614
• SMILES: c1(C(=O)N2CC=C(c3ccc(cc3)F)CC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCC(=CC1)c1ccc(cc1)F
• InChI: InChI=1S/C21H21FN2O2/c1-26-20-18(13-16-3-2-4-19(16)23-20)21(25)24-11-9-15(10-12-24)14-5-7-17(22)8-6-14/h5-9,13H,2-4,10-12H2,1H3
• InChIKey: UCDOEAVMSNMSBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6743758
• LogD (pH = 7.4): 3.6748993
• Log P: 3.674906
• 摩尔折射率: 99.705 cm^3
• 极化性: 36.99326 Å^3
• 极化表面积: 42.43 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: 0
• Log P: 3.77
• LOG S: -4.99
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3