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

• ChemBase编号: 726509
• 分子式: C26H24FN3O2
• 平均质量: 429.4860632
• 单一同位素质量: 429.18525524
• SMILES: c12C(N(C(=O)CCc3cnccc3)CCc1c1c([nH]2)cccc1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)C1N(CCc2c1[nH]c1c2cccc1)C(=O)CCc1cccnc1
• InChI: InChI=1S/C26H24FN3O2/c1-32-18-9-10-21(22(27)15-18)26-25-20(19-6-2-3-7-23(19)29-25)12-14-30(26)24(31)11-8-17-5-4-13-28-16-17/h2-7,9-10,13,15-16,26,29H,8,11-12,14H2,1H3
• InChIKey: VYKVXGZMUWMGDQ-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-3-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-3-yl)propan-1-one
• 别名: 1-(2-fluoro-4-methoxyphenyl)-2-[3-(3-pyridinyl)propanoyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.177955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.938784
• LogD (pH = 7.4): 4.029373
• Log P: 4.0306954
• 摩尔折射率: 121.2739 cm^3
• 极化性: 47.50475 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -6.16
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4