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

• ChemBase编号: 187076
• 分子式: C31H35FN4O3
• 平均质量: 530.6330032
• 单一同位素质量: 530.26931922
• SMILES: c12[nH]c3c(c1CCNC2c1cc(CN2CCN(c4c(F)cccc4)CC2)c(cc1)OC)cccc3.C(=O)(O)C
• Canonical SMILES: CC(=O)O.COc1ccc(cc1CN1CCN(CC1)c1ccccc1F)C1NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C29H31FN4O.C2H4O2/c1-35-27-11-10-20(28-29-23(12-13-31-28)22-6-2-4-8-25(22)32-29)18-21(27)19-33-14-16-34(17-15-33)26-9-5-3-7-24(26)30;1-2(3)4/h2-11,18,28,31-32H,12-17,19H2,1H3;1H3,(H,3,4)
• InChIKey: JXQXAAFFXRBSSR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164242986
• PubChem CID: 52993499

理论计算性质

• Acid pKa: 16.279617
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.92760116
• LogD (pH = 7.4): 3.9896088
• Log P: 5.0391536
• 摩尔折射率: 139.6333 cm^3
• 极化性: 54.29516 Å^3
• 极化表面积: 43.53 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

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