1-[1-(2-fluoro-4-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(pyridin-2-yl)propan-1-one

• ChemBase编号: 417887
• 分子式: C26H24FN3O2
• 平均质量: 429.4860632
• 单一同位素质量: 429.18525524
• SMILES: c12C(N(C(=O)CCc3ncccc3)CCc1c1c([nH]2)cccc1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)C1N(CCc2c1[nH]c1c2cccc1)C(=O)CCc1ccccn1
• InChI: InChI=1S/C26H24FN3O2/c1-32-18-10-11-21(22(27)16-18)26-25-20(19-7-2-3-8-23(19)29-25)13-15-30(26)24(31)12-9-17-6-4-5-14-28-17/h2-8,10-11,14,16,26,29H,9,12-13,15H2,1H3
• InChIKey: RUVGZLJYQWWBDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-fluoro-4-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(pyridin-2-yl)propan-1-one
• IUPAC传统名: 1-[1-(2-fluoro-4-methoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(pyridin-2-yl)propan-1-one
• 别名: 1-(2-fluoro-4-methoxyphenyl)-2-[3-(2-pyridinyl)propanoyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

Provided by Chembridge

• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -6.41

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.177955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.858452
• LogD (pH = 7.4): 3.9039962
• Log P: 3.9046113
• 摩尔折射率: 120.8501 cm^3
• 极化性: 47.505234 Å^3
• 极化表面积: 58.22 Å^2