1-(3-{[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}phenyl)ethan-1-one

• ChemBase编号: 357888
• 分子式: C26H25N3O
• 平均质量: 395.4962
• 单一同位素质量: 395.19976244
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1nc(ccc1)C)Cc1cc(C(=O)C)ccc1
• Canonical SMILES: Cc1cccc(n1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C26H25N3O/c1-17-7-5-12-24(27-17)26-25-22(21-10-3-4-11-23(21)28-25)13-14-29(26)16-19-8-6-9-20(15-19)18(2)30/h3-12,15,26,28H,13-14,16H2,1-2H3
• InChIKey: PAURTWYSGJPDCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(3-{[1-(6-methylpyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}phenyl)ethanone
• 别名: 1-(3-{[1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 15.839036
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.111599
• LogD (pH = 7.4): 4.185978
• Log P: 4.187014
• 摩尔折射率: 120.16 cm^3
• 极化性: 47.483093 Å^3
• 极化表面积: 48.99 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: 4.02
• LOG S: -5.61
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4