1-{3-[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-oxopropyl}piperidin-2-one

• ChemBase编号: 376275
• 分子式: C25H28N4O2
• 平均质量: 416.51542
• 单一同位素质量: 416.22122616
• SMILES: c12C(N(C(=O)CCN3C(=O)CCCC3)CCc1c1c([nH]2)cccc1)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)CCN1CCCCC1=O
• InChI: InChI=1S/C25H28N4O2/c1-17-7-6-10-21(26-17)25-24-19(18-8-2-3-9-20(18)27-24)12-16-29(25)23(31)13-15-28-14-5-4-11-22(28)30/h2-3,6-10,25,27H,4-5,11-16H2,1H3
• InChIKey: XQRLJCPFZQZYRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-oxopropyl}piperidin-2-one
• IUPAC传统名: 1-{3-[1-(6-methylpyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-oxopropyl}piperidin-2-one
• 别名: 1-{3-[1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]-3-oxopropyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 15.1441765
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1305969
• LogD (pH = 7.4): 2.1583982
• Log P: 2.1587648
• 摩尔折射率: 119.3117 cm^3
• 极化性: 47.205116 Å^3
• 极化表面积: 69.3 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: 2.15
• LOG S: -5.08
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4