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

• ChemBase编号: 367776
• 分子式: C25H27N3O2
• 平均质量: 401.50078
• 单一同位素质量: 401.21032712
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(ccc1)C)C(=O)CN1C(=O)CCCC1
• Canonical SMILES: Cc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)CN1CCCCC1=O
• InChI: InChI=1S/C25H27N3O2/c1-17-7-6-8-18(15-17)25-24-20(19-9-2-3-10-21(19)26-24)12-14-28(25)23(30)16-27-13-5-4-11-22(27)29/h2-3,6-10,15,25-26H,4-5,11-14,16H2,1H3
• InChIKey: FSBCEKOSFGYWEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.180262
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2878146
• LogD (pH = 7.4): 3.2878146
• Log P: 3.2878146
• 摩尔折射率: 117.666 cm^3
• 极化性: 46.27481 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.69
• LOG S: -5.03
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3