1-(4-fluorophenyl)-4-[(2-methoxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methyl]piperazine

• ChemBase编号: 187470
• 分子式: C30H33FN4O2
• 平均质量: 500.6070232
• 单一同位素质量: 500.25875454
• SMILES: c12[nH]c3c(c1CCNC2c1cc(CN2CCN(c4ccc(cc4)F)CC2)c(cc1)OC)cc(cc3)OC
• Canonical SMILES: COc1ccc(cc1CN1CCN(CC1)c1ccc(cc1)F)C1NCCc2c1[nH]c1c2cc(cc1)OC
• InChI: InChI=1S/C30H33FN4O2/c1-36-24-8-9-27-26(18-24)25-11-12-32-29(30(25)33-27)20-3-10-28(37-2)21(17-20)19-34-13-15-35(16-14-34)23-6-4-22(31)5-7-23/h3-10,17-18,29,32-33H,11-16,19H2,1-2H3
• InChIKey: AYLWCNKBMCMEMF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243380
• PubChem CID: 3831786

理论计算性质

• Acid pKa: 16.555222
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.39840198
• LogD (pH = 7.4): 3.6773002
• Log P: 4.8814826
• 摩尔折射率: 146.0965 cm^3
• 极化性: 56.79296 Å^3
• 极化表面积: 52.76 Å^2
• 可自由旋转的化学键: 6
• 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