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

• ChemBase编号: 315739
• 分子式: C22H21F3N2O2
• 平均质量: 402.4095496
• 单一同位素质量: 402.15551258
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(C(F)(F)F)ccc1)C(=O)CCOC
• Canonical SMILES: COCCC(=O)N1CCc2c(C1c1cccc(c1)C(F)(F)F)[nH]c1c2cccc1
• InChI: InChI=1S/C22H21F3N2O2/c1-29-12-10-19(28)27-11-9-17-16-7-2-3-8-18(16)26-20(17)21(27)14-5-4-6-15(13-14)22(23,24)25/h2-8,13,21,26H,9-12H2,1H3
• InChIKey: YMVYJBVFBKILHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-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-methoxy-1-{1-[3-(trifluoromethyl)phenyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}propan-1-one
• 别名: 2-(3-methoxypropanoyl)-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.180309
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9251683
• LogD (pH = 7.4): 3.9251685
• Log P: 3.9251685
• 摩尔折射率: 104.5548 cm^3
• 极化性: 40.120327 Å^3
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.6
• LOG S: -5.86
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 3