4-[(2,3-difluorophenyl)methyl]-3-(2-oxo-2-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}ethyl)piperazin-2-one

• ChemBase编号: 413480
• 分子式: C24H24F2N4O2
• 平均质量: 438.4697664
• 单一同位素质量: 438.18673247
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)CC1N(Cc3c(c(F)ccc3)F)CCNC1=O)C2
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCc2c(C1)[nH]c1c2cccc1)Cc1cccc(c1F)F
• InChI: InChI=1S/C24H24F2N4O2/c25-18-6-3-4-15(23(18)26)13-29-11-9-27-24(32)21(29)12-22(31)30-10-8-17-16-5-1-2-7-19(16)28-20(17)14-30/h1-7,21,28H,8-14H2,(H,27,32)
• InChIKey: HZPWGXRIQKXVOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,3-difluorophenyl)methyl]-3-(2-oxo-2-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}ethyl)piperazin-2-one
• IUPAC传统名: 4-[(2,3-difluorophenyl)methyl]-3-(2-oxo-2-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}ethyl)piperazin-2-one
• 别名: 4-(2,3-difluorobenzyl)-3-[2-oxo-2-(1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl)ethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.897265
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.126852
• LogD (pH = 7.4): 2.271523
• Log P: 2.2737248
• 摩尔折射率: 116.8991 cm^3
• 极化性: 45.337906 Å^3
• 极化表面积: 68.44 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: 2
• Log P: 3.03
• LOG S: -3.4
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 4