3-amino-1-{1-[3-(trifluoromethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}propan-1-one

• ChemBase编号: 723411
• 分子式: C21H20F3N3O
• 平均质量: 387.3982096
• 单一同位素质量: 387.15584694
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(C(F)(F)F)ccc1)C(=O)CCN
• Canonical SMILES: NCCC(=O)N1CCc2c(C1c1cccc(c1)C(F)(F)F)[nH]c1c2cccc1
• InChI: InChI=1S/C21H20F3N3O/c22-21(23,24)14-5-3-4-13(12-14)20-19-16(9-11-27(20)18(28)8-10-25)15-6-1-2-7-17(15)26-19/h1-7,12,20,26H,8-11,25H2
• InChIKey: SNNWHMSYLFEJMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1-{1-[3-(trifluoromethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}propan-1-one
• IUPAC传统名: 3-amino-1-{1-[3-(trifluoromethyl)phenyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}propan-1-one
• 别名: (3-oxo-3-{1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl}propyl)amine

理论计算性质

JChem

• Acid pKa: 15.180309
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.24111189
• LogD (pH = 7.4): 1.4638612
• Log P: 3.1751602
• 摩尔折射率: 101.4611 cm^3
• 极化性: 39.092472 Å^3
• 极化表面积: 62.12 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: 2
• 质子供体: 2
• Log P: 2.97
• LOG S: -4.56
• 极化表面积: 62.12 Å^2
• 可自由旋转的化学键: 4