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

• ChemBase编号: 204568
• 分子式: C33H34N4O3
• 平均质量: 534.64806
• 单一同位素质量: 534.26309097
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(c(cc1)OCC)OC)C(=O)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: CCOc1ccc(cc1OC)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C33H34N4O3/c1-3-40-29-14-13-23(19-30(29)39-2)31-32-26(25-11-7-8-12-27(25)35-32)20-28(36-31)33(38)34-24-15-17-37(18-16-24)21-22-9-5-4-6-10-22/h4-14,19-20,24,35H,3,15-18,21H2,1-2H3,(H,34,38)
• InChIKey: WADOIMMPVHVVND-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260478
• PubChem CID: 5780260

理论计算性质

• Acid pKa: 12.379905
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.220426
• LogD (pH = 7.4): 3.9560976
• Log P: 5.1592
• 摩尔折射率: 157.4213 cm^3
• 极化性: 64.37795 Å^3
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 8
• 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