2-{[1-(3-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-6-methylpyridine

• ChemBase编号: 742650
• 分子式: C25H25N3O
• 平均质量: 383.4855
• 单一同位素质量: 383.19976244
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(OC)ccc1)Cc1nc(ccc1)C
• Canonical SMILES: COc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cccc(n1)C
• InChI: InChI=1S/C25H25N3O/c1-17-7-5-9-19(26-17)16-28-14-13-22-21-11-3-4-12-23(21)27-24(22)25(28)18-8-6-10-20(15-18)29-2/h3-12,15,25,27H,13-14,16H2,1-2H3
• InChIKey: NFTWXSCLAVACGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(3-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-6-methylpyridine
• IUPAC传统名: 2-{[1-(3-methoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-6-methylpyridine
• 别名: 1-(3-methoxyphenyl)-2-[(6-methyl-2-pyridinyl)methyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.271503
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.028787
• LogD (pH = 7.4): 4.3143167
• Log P: 4.3195057
• 摩尔折射率: 116.1453 cm^3
• 极化性: 46.27013 Å^3
• 极化表面积: 41.15 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: 4.5
• LOG S: -5.21
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3