1-(4-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole; acetic acid

• ChemBase编号: 187739
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: c12[nH]c3c(c1CCNC2c1ccc(cc1)C)cccc3.C(=O)(O)C
• Canonical SMILES: Cc1ccc(cc1)C1NCCc2c1[nH]c1c2cccc1.CC(=O)O
• InChI: InChI=1S/C18H18N2.C2H4O2/c1-12-6-8-13(9-7-12)17-18-15(10-11-19-17)14-4-2-3-5-16(14)20-18;1-2(3)4/h2-9,17,19-20H,10-11H2,1H3;1H3,(H,3,4)
• InChIKey: IHZXDFIQZVISME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole; acetic acid
• IUPAC传统名: 1-(4-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole; acetic acid

登记号

• PubChem SID: 164243649
• PubChem CID: 52993542

理论计算性质

• Acid pKa: 16.279621
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 1.124688
• LogD (pH = 7.4): 2.8147936
• Log P: 3.8879077
• 摩尔折射率: 82.9036 cm^3
• 极化性: 33.272495 Å^3
• 极化表面积: 27.82 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: CH3COOH
• 分类: Derivatives & analogs of Natural Compounds