4-[(2-methoxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methyl]morpholine; acetic acid

• ChemBase编号: 187666
• 分子式: C26H33N3O5
• 平均质量: 467.55732
• 单一同位素质量: 467.24202117
• SMILES: c12[nH]c3c(c1CCNC2c1cc(CN2CCOCC2)c(cc1)OC)cc(cc3)OC.C(=O)(O)C
• Canonical SMILES: CC(=O)O.COc1ccc(cc1CN1CCOCC1)C1NCCc2c1[nH]c1c2cc(cc1)OC
• InChI: InChI=1S/C24H29N3O3.C2H4O2/c1-28-18-4-5-21-20(14-18)19-7-8-25-23(24(19)26-21)16-3-6-22(29-2)17(13-16)15-27-9-11-30-12-10-27;1-2(3)4/h3-6,13-14,23,25-26H,7-12,15H2,1-2H3;1H3,(H,3,4)
• InChIKey: INOXIDSLZSFLMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methoxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methyl]morpholine; acetic acid
• IUPAC传统名: 4-[(2-methoxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methyl]morpholine; acetic acid

登记号

• PubChem SID: 164243576
• PubChem CID: 52993534

理论计算性质

• Acid pKa: 16.555222
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6787683
• LogD (pH = 7.4): 1.8220037
• Log P: 2.7820404
• 摩尔折射率: 118.406 cm^3
• 极化性: 47.1082 Å^3
• 极化表面积: 58.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: CH3COOH
• 简要说明: Conformers
• 分类: Derivatives & analogs of Natural Compounds