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

• ChemBase编号: 609823
• 分子式: C26H22F3N3O
• 平均质量: 449.4675896
• 单一同位素质量: 449.171497
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(C(F)(F)F)ccc1)C(=O)CCc1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1cccc(c1)C(F)(F)F)[nH]c1c2cccc1)CCc1ccccn1
• InChI: InChI=1S/C26H22F3N3O/c27-26(28,29)18-7-5-6-17(16-18)25-24-21(20-9-1-2-10-22(20)31-24)13-15-32(25)23(33)12-11-19-8-3-4-14-30-19/h1-10,14,16,25,31H,11-13,15H2
• InChIKey: OYANOXIKEUQTHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pyridin-2-yl)-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-(pyridin-2-yl)-1-{1-[3-(trifluoromethyl)phenyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}propan-1-one
• 别名: 2-[3-(2-pyridinyl)propanoyl]-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): 4.75127
• LogD (pH = 7.4): 4.796814
• Log P: 4.797429
• 摩尔折射率: 120.1442 cm^3
• 极化性: 46.241108 Å^3
• 极化表面积: 48.99 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: 3.67
• LOG S: -7.56
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4