4-phenyl-1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}butan-1-one

• ChemBase编号: 221270
• 分子式: C21H22N2O
• 平均质量: 318.41218
• 单一同位素质量: 318.17321333
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CCCc1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c1ccccc1[nH]2)CCCc1ccccc1
• InChI: InChI=1S/C21H22N2O/c24-21(12-6-9-16-7-2-1-3-8-16)23-14-13-20-18(15-23)17-10-4-5-11-19(17)22-20/h1-5,7-8,10-11,22H,6,9,12-15H2
• InChIKey: WFUVHONVLUDNQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}butan-1-one
• IUPAC传统名: 4-phenyl-1-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}butan-1-one

登记号

• PubChem SID: 164277180
• PubChem CID: 42507425

理论计算性质

• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.514254
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.6949637
• LogD (pH = 7.4): 3.6949642
• Log P: 3.6949642
• 摩尔折射率: 97.1798 cm^3
• 极化性: 38.566242 Å^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds