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

• ChemBase编号: 639461
• 分子式: C25H24FN3O
• 平均质量: 401.4759632
• 单一同位素质量: 401.19034062
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1nc(ccc1)C)Cc1cc(c(cc1)F)OC
• Canonical SMILES: COc1cc(ccc1F)CN1CCc2c(C1c1cccc(n1)C)[nH]c1c2cccc1
• InChI: InChI=1S/C25H24FN3O/c1-16-6-5-9-22(27-16)25-24-19(18-7-3-4-8-21(18)28-24)12-13-29(25)15-17-10-11-20(26)23(14-17)30-2/h3-11,14,25,28H,12-13,15H2,1-2H3
• InChIKey: PIFYAIMJWIBQKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.237566
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.514345
• LogD (pH = 7.4): 4.6129823
• Log P: 4.614397
• 摩尔折射率: 116.4368 cm^3
• 极化性: 45.847294 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: 4.58
• LOG S: -5.62
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3