4-(5-{[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1,3-thiazol-2-yl)morpholine

• ChemBase编号: 596039
• 分子式: C25H25FN4OS
• 平均质量: 448.5556032
• 单一同位素质量: 448.17331066
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1c(F)cccc1)Cc1sc(nc1)N1CCOCC1
• Canonical SMILES: Fc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C25H25FN4OS/c26-21-7-3-1-6-20(21)24-23-19(18-5-2-4-8-22(18)28-23)9-10-30(24)16-17-15-27-25(32-17)29-11-13-31-14-12-29/h1-8,15,24,28H,9-14,16H2
• InChIKey: AHGXBSJWCGPIMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1,3-thiazol-2-yl)morpholine
• IUPAC传统名: 4-(5-{[1-(2-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1,3-thiazol-2-yl)morpholine
• 别名: 1-(2-fluorophenyl)-2-{[2-(4-morpholinyl)-1,3-thiazol-5-yl]methyl}-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.269325
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.7276096
• LogD (pH = 7.4): 4.9852266
• Log P: 4.989735
• 摩尔折射率: 125.955 cm^3
• 极化性: 48.677597 Å^3
• 极化表面积: 44.39 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: 3
• 质子供体: 1
• Log P: 4.48
• LOG S: -5.75
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 4