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

• ChemBase编号: 186656
• 分子式: C25H31N3O4
• 平均质量: 437.53134
• 单一同位素质量: 437.23145649
• SMILES: c12[nH]c3c(c1CCNC2c1cc(CN2CCOCC2)c(cc1)OC)cccc3.C(=O)(O)C
• Canonical SMILES: CC(=O)O.COc1ccc(cc1CN1CCOCC1)C1NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C23H27N3O2.C2H4O2/c1-27-21-7-6-16(14-17(21)15-26-10-12-28-13-11-26)22-23-19(8-9-24-22)18-4-2-3-5-20(18)25-23;1-2(3)4/h2-7,14,22,24-25H,8-13,15H2,1H3;1H3,(H,3,4)
• InChIKey: YUKCKAKRCXAUAS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164242566
• PubChem CID: 52993472

理论计算性质

• Acid pKa: 16.279617
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5033678
• LogD (pH = 7.4): 1.9992961
• Log P: 2.9397116
• 摩尔折射率: 111.9428 cm^3
• 极化性: 44.61607 Å^3
• 极化表面积: 49.52 Å^2
• 可自由旋转的化学键: 4
• 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