N-(1-benzylpiperidin-4-yl)-1-(4-methylphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 209134
• 分子式: C31H30N4O
• 平均质量: 474.5961
• 单一同位素质量: 474.2419616
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)C)C(=O)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: Cc1ccc(cc1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C31H30N4O/c1-21-11-13-23(14-12-21)29-30-26(25-9-5-6-10-27(25)33-30)19-28(34-29)31(36)32-24-15-17-35(18-16-24)20-22-7-3-2-4-8-22/h2-14,19,24,33H,15-18,20H2,1H3,(H,32,36)
• InChIKey: HMEOCKCLFCRALX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzylpiperidin-4-yl)-1-(4-methylphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC传统名: N-(1-benzylpiperidin-4-yl)-1-(4-methylphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

登记号

• PubChem SID: 164265044
• PubChem CID: 5578337

理论计算性质

• Acid pKa: 12.397657
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.692304
• LogD (pH = 7.4): 4.4279537
• Log P: 5.6311564
• 摩尔折射率: 144.7875 cm^3
• 极化性: 59.37092 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds